************************************************************************ *************** 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 22:31:18 2020 Host name : nazare087.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.900 ******************************************************************* *********** 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 0.78212099 Isotope 1 3 : 0.00000000 0.00000000 -2.11787901 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1178790115 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7821209885 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.066777 0.000000 1.000000 0.000000 IC 12.066777 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41881.85 MHz ( 1.397028 cm-1) @ Nuclear repulsion energy : 9.310344827586 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 0.68545186 1.74224474 5.81150290 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.47 seconds Total CPU time used in HERMIT: 4.78 seconds Total wall time used in HERMIT: 1.21 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 -26.383119 -2.502174 -1.596850 -0.718359 -0.181687 -0.107011 Huckel EWMO eigenvalues for symmetry : 2 -0.736365 -0.123635 Huckel EWMO eigenvalues for symmetry : 3 -0.736365 -0.123635 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:31:20 2020 Host name : nazare087.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.20 seconds WALL time used in FORMSUP is 0.62 seconds @ 1 -106.881546754 1.83D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.974606 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.965639159 9.04D-01 -8.41D-02 4 1 1 0 Virial theorem: -V/T = 2.014394 @ MULPOP Li 0.56; F -0.56; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.990118240 7.73D-02 -2.45D-02 4 1 1 0 Virial theorem: -V/T = 1.999455 @ MULPOP Li 0.56; F -0.56; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.990746748 1.81D-02 -6.29D-04 4 1 1 0 Virial theorem: -V/T = 1.999758 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 5 -106.990801681 3.21D-03 -5.49D-05 4 1 1 0 Virial theorem: -V/T = 1.999820 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 6 -106.990804469 6.94D-04 -2.79D-06 4 1 1 0 Virial theorem: -V/T = 1.999828 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 7 -106.990804610 1.32D-04 -1.40D-07 4 1 1 0 Virial theorem: -V/T = 1.999829 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 8 -106.990804613 3.13D-05 -3.06D-09 4 1 1 0 Virial theorem: -V/T = 1.999830 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 9 -106.990804613 4.07D-06 -1.36D-10 4 1 1 0 Virial theorem: -V/T = 1.999830 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 10 -106.990804613 8.07D-07 -2.33D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.990804612955 8.07D-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 -26.11186776 -2.42728014 -1.38090263 -0.50311296 -0.00712140 0.05087395 0.05395841 0.13453121 0.16703893 0.18253068 0.22494031 0.34514381 0.42068233 0.45615178 0.47649976 0.50651580 0.62949473 0.71634077 0.79304866 0.86976558 0.99389268 1.15849245 1.22204322 1.24092568 2 B1 -0.47866942 0.03177016 0.10698083 0.20049107 0.28978214 0.45988816 0.48728603 0.59203380 0.65700317 0.92357731 1.03159434 1.24442684 1.34865161 1.35697425 1.46278546 1.51665557 1.95584565 2.46002811 2.89311385 4.30263519 4.74733469 3 B2 -0.47866942 0.03177016 0.10698083 0.20049107 0.28978214 0.45988816 0.48728603 0.59203380 0.65700317 0.92357731 1.03159434 1.24442684 1.34865161 1.35697425 1.46278546 1.51665557 1.95584565 2.46002811 2.89311385 4.30263519 4.74733469 4 A2 0.16703893 0.45615178 0.50651580 0.99389268 1.22204322 1.24092568 1.33896693 1.97708207 2.16437051 4.84034226 5.75393778 12.12987770 12.13277056 15.21123638 15.52621117 31.76345471 E(LUMO) : -0.00712140 au (symmetry 1) - E(HOMO) : -0.47866942 au (symmetry 3) ------------------------------------------ gap : 0.47154802 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.489 0.944 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.990804612955 @ Nuclear repulsion: 9.310344827586 @ Electronic energy: -116.301149440542 @ Final gradient norm: 0.000000807253 Date and time (Linux) : Wed Jan 22 22:31:21 2020 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0000 1.0038 0.0428 0.0155 0.0056 -0.0051 -0.0613 2 Li :s 0.0000 0.0164 -0.0530 -0.1462 0.1188 0.0727 0.0082 3 Li :s 0.0001 0.0332 -0.0654 -0.2481 8.4589 -2.1864 -37.0171 4 Li :s 0.0002 -0.0038 -0.0266 0.1533 -15.0160 4.3563 65.9719 5 Li :s -0.0000 0.0003 0.0010 -0.0058 2.3024 -0.0878 -6.7959 6 Li :pz 0.0000 -0.0244 -0.0281 -0.0781 -0.0245 -0.0149 -0.0309 7 Li :pz 0.0001 0.0361 -0.0215 -0.0875 -0.1420 0.3908 0.0232 8 Li :pz -0.0000 0.0033 -0.0033 0.0229 -0.0509 -1.1745 -0.4445 9 Li :pz 0.0000 -0.0008 0.0005 0.0008 -0.4195 1.4831 0.0791 10 Li :dxx 0.0000 -0.0008 0.0031 0.0070 -0.0285 0.0502 0.0571 11 Li :dyy 0.0000 -0.0008 0.0031 0.0070 -0.0285 0.0502 0.0571 12 Li :dzz -0.0001 -0.0036 -0.0075 -0.0151 0.0026 -0.0832 0.1067 13 Li :dxx -0.0001 -0.0069 0.0138 0.0281 0.1392 -0.2434 -0.2980 14 Li :dyy -0.0001 -0.0069 0.0138 0.0281 0.1392 -0.2434 -0.2980 15 Li :dzz 0.0002 -0.0089 0.0048 -0.0073 -0.0112 0.3950 -0.4970 16 Li :dxx -0.0000 0.0001 0.0045 -0.0208 1.6268 -0.3921 -7.2605 17 Li :dyy -0.0000 0.0001 0.0045 -0.0208 1.6268 -0.3921 -7.2605 18 Li :dzz -0.0000 0.0004 0.0019 0.0040 1.6986 -0.6450 -7.1252 19 Li :fxxz 0.0000 -0.0022 0.0006 0.0077 0.0016 -0.0132 -0.0042 20 Li :fyyz 0.0000 -0.0022 0.0006 0.0077 0.0016 -0.0132 -0.0042 21 Li :fzzz -0.0000 -0.0037 -0.0051 -0.0067 0.0015 -0.0159 -0.0046 22 Li :fxxz -0.0000 -0.0033 0.0009 0.0003 -0.0021 0.0214 0.0026 23 Li :fyyz -0.0000 -0.0033 0.0009 0.0003 -0.0021 0.0214 0.0026 24 Li :fzzz 0.0000 -0.0032 -0.0008 0.0073 -0.0051 0.0454 0.0080 25 Li :g500 0.0000 0.0003 -0.0004 -0.0011 -0.0067 0.0161 0.0070 26 Li :g500 0.0000 0.0006 -0.0008 -0.0023 -0.0133 0.0321 0.0140 27 Li :g500 -0.0000 0.0008 -0.0003 0.0012 -0.0030 -0.0097 0.0312 28 Li :g500 0.0000 0.0003 -0.0004 -0.0011 -0.0067 0.0161 0.0070 29 Li :g500 -0.0000 0.0008 -0.0003 0.0012 -0.0030 -0.0097 0.0312 30 Li :g500 -0.0000 0.0002 -0.0013 0.0001 0.0038 -0.0260 0.0240 31 F :s 1.0018 -0.0005 0.0084 -0.0005 0.0004 -0.0030 -0.0009 32 F :s 0.0070 0.0268 -0.9381 0.0615 -0.0204 -0.0576 -0.0031 33 F :s 0.0001 -0.0009 -0.0084 0.0086 -0.0071 0.0377 0.0112 34 F :s -0.0025 -0.0000 0.0116 -0.0038 -0.0189 0.0730 0.0145 35 F :s -0.0037 0.0078 0.0378 0.0644 0.0934 -0.5056 -0.1120 36 F :pz -0.0019 -0.0163 0.0301 0.9281 0.0190 0.0007 0.0248 37 F :pz 0.0010 0.0026 -0.0021 0.0021 -0.0073 0.0399 0.0071 38 F :pz 0.0008 -0.0093 0.0063 -0.0528 0.0329 -0.1797 -0.0345 39 F :pz 0.0006 0.0000 -0.0135 0.0333 -0.0303 0.1408 0.0326 46 F :dxx 0.0003 -0.0006 -0.0064 0.0051 -0.0080 0.0414 0.0108 47 F :dyy 0.0003 -0.0006 -0.0064 0.0051 -0.0080 0.0414 0.0108 48 F :dzz 0.0003 0.0018 -0.0102 -0.0017 -0.0075 0.0397 0.0091 52 F :fxxz -0.0000 0.0010 -0.0007 0.0050 -0.0033 0.0178 0.0031 53 F :fyyz -0.0000 0.0010 -0.0007 0.0050 -0.0033 0.0178 0.0031 54 F :fzzz -0.0000 0.0006 0.0002 0.0066 -0.0034 0.0187 0.0038 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0533 -0.0000 0.0738 0.0374 -0.0555 -0.0453 -0.0000 2 Li :s -0.0800 -0.0000 0.3091 0.1291 -0.0102 0.1545 -0.0000 3 Li :s -27.9829 0.0000 60.0477 -6.6329 -48.7425 -47.4934 0.0000 4 Li :s 49.3478 -0.0000-103.0261 8.6320 84.9075 85.9245 -0.0000 5 Li :s -3.7251 0.0000 6.6396 -0.7467 -4.3290 -4.0268 0.0000 6 Li :pz 0.0100 -0.0000 -0.0437 0.0157 -0.0897 -0.0063 -0.0000 7 Li :pz 0.3299 0.0000 -0.5605 -3.4249 -0.0171 3.0151 0.0000 8 Li :pz 1.6134 -0.0000 1.1717 2.2353 1.5672 -1.0095 -0.0000 9 Li :pz -0.8862 0.0000 -0.4845 -0.7794 -0.4979 0.2854 0.0000 10 Li :dxx 0.1604 -0.4024 -0.0244 -0.2619 0.1242 -0.3831 -0.8457 11 Li :dyy 0.1604 0.4024 -0.0244 -0.2619 0.1242 -0.3831 0.8457 12 Li :dzz -0.1101 0.0000 -0.1133 0.2309 -0.3806 0.5406 0.0000 13 Li :dxx -0.7849 1.8060 0.1813 1.3757 -0.7707 1.5234 3.9090 14 Li :dyy -0.7849 -1.8060 0.1813 1.3757 -0.7707 1.5234 -3.9090 15 Li :dzz 0.8232 -0.0000 0.7321 -2.3028 2.4269 -1.2878 0.0000 16 Li :dxx -5.3045 -0.9030 12.0888 -1.3430 -10.2104 -11.1264 -0.8327 17 Li :dyy -5.3045 0.9030 12.0888 -1.3430 -10.2104 -11.1264 0.8327 18 Li :dzz -6.2230 0.0000 11.7521 0.0989 -11.0164 -10.3926 0.0000 19 Li :fxxz -0.0058 -0.0148 0.0123 0.0823 -0.0084 -0.0423 0.0781 20 Li :fyyz -0.0058 0.0148 0.0123 0.0823 -0.0084 -0.0423 -0.0781 21 Li :fzzz 0.0407 0.0000 0.0372 -0.0401 0.0761 0.0517 0.0000 22 Li :fxxz -0.1286 0.0455 -0.0856 0.2121 -0.2323 -0.3226 -0.2943 23 Li :fyyz -0.1286 -0.0455 -0.0856 0.2121 -0.2323 -0.3226 0.2943 24 Li :fzzz -0.0883 -0.0000 -0.0856 -0.1045 -0.2030 0.2409 -0.0000 25 Li :g500 0.0454 -0.1375 0.0103 -0.0879 0.0365 -0.1439 -0.2950 26 Li :g500 0.0908 0.0000 0.0205 -0.1758 0.0730 -0.2877 0.0000 27 Li :g500 -0.0237 -0.1372 -0.0244 0.0420 -0.1491 -0.0146 -0.2900 28 Li :g500 0.0454 0.1375 0.0103 -0.0879 0.0365 -0.1439 0.2950 29 Li :g500 -0.0237 0.1372 -0.0244 0.0420 -0.1491 -0.0146 0.2900 30 Li :g500 -0.0578 0.0000 -0.0281 0.0845 -0.1695 0.1892 0.0000 31 F :s 0.0003 0.0000 0.0034 0.0136 0.0021 -0.0212 0.0000 32 F :s -0.0625 0.0000 -0.0029 -0.0738 0.1266 -0.1398 0.0000 33 F :s -0.0028 -0.0000 -0.0424 -0.1984 -0.0052 0.2607 -0.0000 34 F :s 0.1053 -0.0000 -0.0386 -0.6100 0.1776 0.5872 -0.0000 35 F :s -0.7513 -0.0000 0.1887 4.4805 -1.0162 -5.2581 -0.0000 36 F :pz 0.0531 -0.0000 0.0613 -0.0860 -0.0928 0.0582 -0.0000 37 F :pz -0.0319 0.0000 -0.0549 -0.0666 -0.0521 -0.0188 0.0000 38 F :pz 0.1250 -0.0000 0.2396 0.3331 0.2089 0.0666 -0.0000 39 F :pz 0.2549 0.0000 -0.0315 -1.3574 0.3609 1.1827 0.0000 43 F :dxx 0.0008 -0.0003 -0.0028 -0.0159 0.0007 0.0195 0.0000 44 F :dyy 0.0008 0.0003 -0.0028 -0.0159 0.0007 0.0195 -0.0000 45 F :dzz -0.0018 -0.0000 -0.0037 -0.0117 -0.0027 0.0189 -0.0000 46 F :dxx 0.0259 -0.0020 -0.0340 -0.2555 0.0362 0.2898 0.0038 47 F :dyy 0.0259 0.0020 -0.0340 -0.2555 0.0362 0.2898 -0.0038 48 F :dzz -0.0060 -0.0000 -0.0444 -0.2070 -0.0154 0.2800 -0.0000 52 F :fxxz -0.0118 -0.0004 -0.0231 -0.0354 -0.0190 -0.0058 0.0011 53 F :fyyz -0.0118 0.0004 -0.0231 -0.0354 -0.0190 -0.0058 -0.0011 54 F :fzzz -0.0105 0.0000 -0.0238 -0.0379 -0.0178 -0.0057 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0287 -0.0115 0.0595 0.0161 0.1022 -0.0220 -0.0000 2 Li :px -0.0509 -0.1652 -0.3417 -0.1916 1.6396 -0.1348 0.0000 3 Li :px -0.0324 0.5549 2.1182 0.9806 -2.6407 0.1745 -0.0000 4 Li :px 0.0039 -1.2841 -1.2712 -0.3840 0.9046 -0.0512 0.0000 5 Li :dxz -0.0222 0.1086 -0.1963 0.8687 0.3285 1.2640 -0.0000 6 Li :dxz 0.0126 -0.4667 0.8390 -3.8938 -1.6294 -5.8100 0.0000 7 Li :dxz -0.0330 0.2420 -0.5607 1.7880 0.4455 1.3343 -0.0000 8 Li :fxxx 0.0014 0.0096 0.0305 0.0053 -0.0767 0.0522 -0.0817 9 Li :fxyy 0.0014 0.0096 0.0305 0.0053 -0.0767 0.0522 0.2451 10 Li :fxzz -0.0067 0.0120 0.0285 0.0655 -0.0737 -0.1683 -0.0000 11 Li :fxxx 0.0016 -0.0249 -0.0680 -0.0140 0.2005 -0.1628 0.2628 12 Li :fxyy 0.0016 -0.0249 -0.0680 -0.0140 0.2005 -0.1628 -0.7885 13 Li :fxzz -0.0031 -0.0245 -0.0618 -0.1524 0.1840 0.6697 -0.0000 14 Li :g500 -0.0009 0.0362 -0.0650 0.2955 0.1177 0.4465 -0.0071 15 Li :g500 -0.0009 0.0362 -0.0650 0.2955 0.1177 0.4465 0.0214 16 Li :g500 -0.0034 0.0371 -0.0647 0.3004 0.1178 0.4501 -0.0000 17 F :px -0.9177 0.0572 -0.0915 -0.1786 -0.1160 0.0370 -0.0000 18 F :px 0.0065 0.0020 0.0012 -0.0095 -0.0114 -0.0517 0.0000 19 F :px 0.0089 -0.0083 -0.0045 0.0666 0.0511 0.2079 0.0000 20 F :px -0.0513 0.0099 -0.0159 -0.0856 -0.0695 -0.3062 -0.0000 23 F :dxz 0.0098 0.0035 -0.0006 0.0284 -0.0128 -0.0102 0.0000 27 F :fxxx -0.0014 0.0007 0.0005 -0.0082 -0.0057 -0.0223 0.0002 28 F :fxyy -0.0014 0.0007 0.0005 -0.0082 -0.0057 -0.0223 -0.0006 29 F :fxzz -0.0032 0.0009 -0.0001 -0.0089 -0.0039 -0.0120 -0.0000 Orbital 8 9 10 11 1 Li :px 0.0629 0.3338 0.0066 -0.0625 2 Li :px 0.6919 -0.2001 -1.1488 0.3502 3 Li :px -0.1246 2.3655 0.0109 -0.0395 4 Li :px 0.0249 -0.6400 0.0049 0.0016 5 Li :dxz -1.6820 -0.0401 -1.0912 -2.8103 6 Li :dxz 7.7784 -0.0701 2.8803 11.0392 7 Li :dxz -1.0743 0.0322 -0.8844 -1.0911 8 Li :fxxx 0.0636 0.1695 0.0388 -0.0476 9 Li :fxyy 0.0636 0.1695 0.0388 -0.0476 10 Li :fxzz -0.2669 0.2139 -0.1560 0.3144 11 Li :fxxx -0.2026 -0.4737 0.1023 0.0127 12 Li :fxyy -0.2026 -0.4737 0.1023 0.0127 13 Li :fxzz 0.9398 -0.5433 -0.6184 0.1940 14 Li :g500 -0.5638 -0.0091 -0.3629 -0.9770 15 Li :g500 -0.5638 -0.0091 -0.3629 -0.9770 16 Li :g500 -0.5687 -0.0015 -0.4401 -0.9628 17 F :px -0.3036 0.0024 -0.2889 0.3017 18 F :px -0.2484 0.0275 0.7676 -0.5373 19 F :px 1.0479 -0.1073 -3.4697 2.4143 20 F :px -1.3687 0.0722 3.5911 -2.0273 23 F :dxz -0.0504 0.0170 -0.1168 0.0850 24 F :fxxx -0.0028 -0.0000 0.0146 -0.0098 25 F :fxyy -0.0028 -0.0000 0.0146 -0.0098 26 F :fxzz -0.0041 0.0007 0.0136 -0.0074 27 F :fxxx -0.1046 0.0101 0.3514 -0.2386 28 F :fxyy -0.1046 0.0101 0.3514 -0.2386 29 F :fxzz -0.0995 0.0092 0.3550 -0.2546 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0287 -0.0115 0.0595 0.0161 0.1022 -0.0220 -0.0000 2 Li :py -0.0509 -0.1652 -0.3417 -0.1916 1.6396 -0.1348 -0.0000 3 Li :py -0.0324 0.5549 2.1182 0.9806 -2.6407 0.1745 0.0000 4 Li :py 0.0039 -1.2841 -1.2712 -0.3840 0.9046 -0.0512 0.0000 5 Li :dyz -0.0222 0.1086 -0.1963 0.8687 0.3285 1.2640 0.0000 6 Li :dyz 0.0126 -0.4667 0.8390 -3.8938 -1.6294 -5.8100 -0.0000 7 Li :dyz -0.0330 0.2420 -0.5607 1.7880 0.4455 1.3343 0.0000 8 Li :fxxy 0.0014 0.0096 0.0305 0.0053 -0.0767 0.0522 0.2451 9 Li :fyyy 0.0014 0.0096 0.0305 0.0053 -0.0767 0.0522 -0.0817 10 Li :fyzz -0.0067 0.0120 0.0285 0.0655 -0.0737 -0.1683 -0.0000 11 Li :fxxy 0.0016 -0.0249 -0.0680 -0.0140 0.2005 -0.1628 -0.7885 12 Li :fyyy 0.0016 -0.0249 -0.0680 -0.0140 0.2005 -0.1628 0.2628 13 Li :fyzz -0.0031 -0.0245 -0.0618 -0.1524 0.1840 0.6697 0.0000 14 Li :g500 -0.0009 0.0362 -0.0650 0.2955 0.1177 0.4465 0.0214 15 Li :g500 -0.0009 0.0362 -0.0650 0.2955 0.1177 0.4465 -0.0071 16 Li :g500 -0.0034 0.0371 -0.0647 0.3004 0.1178 0.4501 0.0000 17 F :py -0.9177 0.0572 -0.0915 -0.1786 -0.1160 0.0370 -0.0000 18 F :py 0.0065 0.0020 0.0012 -0.0095 -0.0114 -0.0517 0.0000 19 F :py 0.0089 -0.0083 -0.0045 0.0666 0.0511 0.2079 -0.0000 20 F :py -0.0513 0.0099 -0.0159 -0.0856 -0.0695 -0.3062 0.0000 23 F :dyz 0.0098 0.0035 -0.0006 0.0284 -0.0128 -0.0102 -0.0000 27 F :fxxy -0.0014 0.0007 0.0005 -0.0082 -0.0057 -0.0223 -0.0006 28 F :fyyy -0.0014 0.0007 0.0005 -0.0082 -0.0057 -0.0223 0.0002 29 F :fyzz -0.0032 0.0009 -0.0001 -0.0089 -0.0039 -0.0120 0.0000 Orbital 8 9 10 11 1 Li :py 0.0629 0.3338 0.0066 -0.0625 2 Li :py 0.6919 -0.2001 -1.1488 0.3502 3 Li :py -0.1246 2.3655 0.0109 -0.0395 4 Li :py 0.0249 -0.6400 0.0049 0.0016 5 Li :dyz -1.6820 -0.0401 -1.0912 -2.8103 6 Li :dyz 7.7784 -0.0701 2.8803 11.0392 7 Li :dyz -1.0743 0.0322 -0.8844 -1.0911 8 Li :fxxy 0.0636 0.1695 0.0388 -0.0476 9 Li :fyyy 0.0636 0.1695 0.0388 -0.0476 10 Li :fyzz -0.2669 0.2139 -0.1560 0.3144 11 Li :fxxy -0.2026 -0.4737 0.1023 0.0127 12 Li :fyyy -0.2026 -0.4737 0.1023 0.0127 13 Li :fyzz 0.9398 -0.5433 -0.6184 0.1940 14 Li :g500 -0.5638 -0.0091 -0.3629 -0.9770 15 Li :g500 -0.5638 -0.0091 -0.3629 -0.9770 16 Li :g500 -0.5687 -0.0015 -0.4401 -0.9628 17 F :py -0.3036 0.0024 -0.2889 0.3017 18 F :py -0.2484 0.0275 0.7676 -0.5373 19 F :py 1.0479 -0.1073 -3.4697 2.4143 20 F :py -1.3687 0.0722 3.5911 -2.0273 23 F :dyz -0.0504 0.0170 -0.1168 0.0850 24 F :fxxy -0.0028 -0.0000 0.0146 -0.0098 25 F :fyyy -0.0028 -0.0000 0.0146 -0.0098 26 F :fyzz -0.0041 0.0007 0.0136 -0.0074 27 F :fxxy -0.1046 0.0101 0.3514 -0.2386 28 F :fyyy -0.1046 0.0101 0.3514 -0.2386 29 F :fyzz -0.0995 0.0092 0.3550 -0.2546 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8049 -1.6915 0.7988 3.0921 0.0979 -0.0000 0.2314 2 Li :dxy 3.6119 7.8180 -3.7672 -11.5245 -0.3865 0.0000 -0.8545 3 Li :dxy -1.8060 -1.6655 0.7331 1.4449 0.0452 -0.0000 0.0914 4 Li :fxyz -0.0296 0.1562 0.3649 -0.1431 0.1663 -0.0000 1.5514 5 Li :fxyz 0.0911 -0.5885 -1.1366 0.0768 -0.1474 0.0000 -1.0250 6 Li :g500 -0.2750 -0.5899 0.2772 1.0741 0.1457 -0.2887 0.0747 7 Li :g500 -0.2750 -0.5899 0.2772 1.0741 0.1457 0.2887 0.0747 8 Li :g500 -0.2745 -0.5799 0.3073 1.0912 -0.6187 -0.0000 0.1208 10 F :dxy -0.0005 0.0000 -0.0060 0.0012 -0.0000 0.0000 0.0115 11 F :dxy -0.0040 0.0075 -0.0118 0.0044 0.0192 -0.0000 0.0970 13 F :fxyz -0.0007 0.0022 0.0096 -0.0009 -0.0346 -0.0000 0.0158 Orbital 8 9 10 1 Li :dxy -0.8184 -0.1437 0.1713 2 Li :dxy 9.9062 0.3711 -0.2841 3 Li :dxy -0.9567 -0.0217 0.0315 4 Li :fxyz -0.0014 -0.5430 0.3011 5 Li :fxyz -0.0069 0.0413 -0.1736 6 Li :g500 -1.0939 0.0027 0.0111 7 Li :g500 -1.0939 0.0027 0.0111 8 Li :g500 -1.1011 -0.4503 0.1105 9 F :dxy -0.0007 0.0004 -0.0332 10 F :dxy 0.0012 0.1329 -0.0292 11 F :dxy 0.0175 1.3150 -0.0193 12 F :fxyz 0.0007 0.0001 -0.0924 13 F :fxyz -0.0075 0.0093 1.0517 14 F :g500 -0.0005 -0.0286 -0.0225 15 F :g500 -0.0005 -0.0286 -0.0225 16 F :g500 -0.0003 -0.0278 -0.0238 Total CPU time used in SIRIUS : 2.59 seconds Total wall time used in SIRIUS : 0.97 seconds Date and time (Linux) : Wed Jan 22 22:31:21 2020 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -107.3633949022489418 Iter. 1: Coupled cluster CC2 energy : -107.3632443711594391 Iter. 2: Coupled cluster CC2 energy : -107.3666374652893438 Iter. 3: Coupled cluster CC2 energy : -107.3678302919724246 Iter. 4: Coupled cluster CC2 energy : -107.3676924610223580 Iter. 5: Coupled cluster CC2 energy : -107.3676732424263633 Iter. 6: Coupled cluster CC2 energy : -107.3677079486472081 Iter. 7: Coupled cluster CC2 energy : -107.3677134069501307 Iter. 8: Coupled cluster CC2 energy : -107.3677109879873797 Iter. 9: Coupled cluster CC2 energy : -107.3677108635567947 Iter. 10: Coupled cluster CC2 energy : -107.3677106831927119 Iter. 11: Coupled cluster CC2 energy : -107.3677106049373720 Iter. 12: Coupled cluster CC2 energy : -107.3677106514051047 Iter. 13: Coupled cluster CC2 energy : -107.3677106611494736 CC2 energy converged to within 0.10D-07 is -107.367710661149 Final 2-norm of the CC vector function: 9.23401949D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9908046130 Total MP2 energy: -107.3633949022 Total CC2 energy: -107.3677106611 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2238699291 6.0918106545 2 0.2780865055 7.5671187458 3 0.2835273301 7.7151711124 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.143840732023989 @@ 1 2 -107.089624155613237 @@ 1 3 -107.084183331086010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8822 % Double Excitation Contribution : 8.1178 % ||T1||/||T2|| : 3.3643 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 | | 0.823429 | | 1 1 | 2 4 | 170 | | 0.330693 | | 1 1 | 3 4 | 171 | | 0.282514 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.070085 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.064176 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.070085 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.064176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191710 Printed all double excitations greater than 0.056984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1733 % Double Excitation Contribution : 7.8267 % ||T1||/||T2|| : 3.4317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | -0.569090 | | 2 2 | 2 1 | 226 | | 0.327669 | | 3 3 | 1 1 | 256 | | 0.569090 | | 3 3 | 2 1 | 257 | | -0.327669 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.056308 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.061693 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.056308 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.061693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.192014 Printed all double excitations greater than 0.055952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0767 % Double Excitation Contribution : 8.9233 % ||T1||/||T2|| : 3.1948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.593921 | | 2 2 | 2 1 | 226 | | -0.296702 | | 3 3 | 1 1 | 256 | | 0.593921 | | 3 3 | 2 1 | 257 | | -0.296702 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.063243 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.063243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.190868 Printed all double excitations greater than 0.059744 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2229308508 6.0662570342 2 0.2735140489 7.4426958715 3 0.2768727272 7.5340901576 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.144779810317402 @@ 1 2 -107.094196612245582 @@ 1 3 -107.090837933932193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7624 % Double Excitation Contribution (+/-): 1.1803 % / 2.0573 % ||T1||/||T2|| : 5.4669 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 | | 0.838786 | | 1 1 | 2 4 | 170 | | 0.343324 | | 1 1 | 3 4 | 171 | | 0.288951 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | -0.007667 | | 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.009029 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009321 | | 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | 0.008723 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009834 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008576 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.013029 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008822 | | 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.009698 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009138 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.008617 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.012486 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.012913 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.018004 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.018224 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.009117 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.028283 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.012116 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.016745 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008925 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021643 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.026983 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.012679 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.010865 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.008425 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.010699 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | -0.008907 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.007722 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.009210 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.017094 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.019292 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.023268 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026332 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.032601 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.035630 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.020633 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.022823 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029859 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.032656 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.016602 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.017921 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.016069 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016816 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.008006 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008118 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.011124 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.012360 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.008574 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.008320 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.008145 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.009221 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.007782 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.009859 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.011840 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.013505 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.007458 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.008795 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.011578 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.012831 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.008043 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.009146 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.010317 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.011148 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.007774 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.008726 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.009958 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.010818 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.017094 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.019292 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.023268 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026332 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.032601 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.035630 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.020633 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.022823 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029859 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.032656 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.016602 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.017921 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.016069 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016816 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.008006 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008118 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.011124 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.012360 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.008574 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.008320 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.008145 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.009221 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.007782 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.009859 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.011840 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.013505 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.007458 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.008795 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.011578 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.012831 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.008043 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.009146 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.010317 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.011148 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.007774 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.008726 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.009958 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.010818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196736 Printed all double excitations greater than 0.007197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3309 % Double Excitation Contribution (+/-): 1.0719 % / 1.5971 % ||T1||/||T2|| : 6.0387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.562965 | | 2 2 | 2 1 | 226 | | -0.348892 | | 3 3 | 1 1 | 256 | | 0.562965 | | 3 3 | 2 1 | 257 | | -0.348892 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.007285 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007875 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.007248 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007555 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007766 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008052 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.009747 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010467 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009774 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.010179 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015550 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016490 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008492 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008990 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.006697 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.008430 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.008757 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011359 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012121 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006966 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007392 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.014089 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.014846 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008355 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008770 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | -0.006778 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.007175 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.007285 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007875 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.007248 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.007555 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007766 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008052 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.009747 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010467 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.009774 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.010179 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015550 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.016490 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.008492 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008990 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.006697 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008430 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.008757 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.011359 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.012121 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006966 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007392 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014089 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.014846 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008355 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008770 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.006778 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007175 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.011388 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.025069 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.014452 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024263 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.014734 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013051 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008267 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007231 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011554 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007310 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.014110 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.007817 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007994 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.023730 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022053 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.009879 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.024235 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.021766 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014401 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012476 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.019427 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021134 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.011614 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.012821 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.010048 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011321 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.006631 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007436 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022053 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.009879 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.018117 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.014631 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.010004 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.010617 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011110 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012209 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006724 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006915 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.024235 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.021766 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.014631 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.010004 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008718 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.014401 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012476 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.010617 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.019427 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021134 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011110 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012209 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011614 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.012821 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.006724 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.010048 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011321 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006915 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.006631 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007436 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.011388 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.025069 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.014452 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024263 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.014734 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013051 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008267 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007231 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011554 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007310 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.014110 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.007817 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.197313 Printed all double excitations greater than 0.006535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1814 % Double Excitation Contribution (+/-): 0.8377 % / 1.9809 % ||T1||/||T2|| : 5.8718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.577200 | | 2 2 | 2 1 | 226 | | -0.340327 | | 3 3 | 1 1 | 256 | | -0.577200 | | 3 3 | 2 1 | 257 | | 0.340327 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.007477 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008136 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.007302 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007915 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007871 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008429 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.009977 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010957 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009927 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.010597 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015921 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017091 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008206 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008931 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.006923 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.008615 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.009047 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011659 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012506 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006788 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007300 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.014484 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.015288 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008171 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008615 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | -0.006984 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.007366 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.007477 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.008136 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.007302 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.007915 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007871 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.008429 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.009977 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.010957 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.009927 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.010597 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.015921 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.017091 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008206 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.008931 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.006923 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.008615 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.009047 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011659 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012506 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006788 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007300 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.014484 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.015288 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008171 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008615 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | 0.006984 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.007366 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.012135 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.026274 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.015093 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.025088 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.015183 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013434 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008486 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007427 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011719 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007370 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013997 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.007665 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007866 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.026656 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.009817 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024510 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.021309 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.026937 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.012131 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.016028 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.020494 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021546 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.012273 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.012920 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.010835 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011203 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.007289 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007216 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.009817 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024510 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.019681 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.009493 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.015531 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.011440 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011456 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011730 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.021309 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.026937 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.009493 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.015531 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.008851 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.012131 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.016028 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.011440 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.020494 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.021546 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011456 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011730 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.012273 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.012920 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.010835 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011203 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.007289 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007216 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.012135 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.026274 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.015093 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.025088 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.015183 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013434 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008486 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.007427 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.011719 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007370 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.013997 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.007665 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.007866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197161 Printed all double excitations greater than 0.006716 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2137507954 5.8164550176 2 0.2892603165 7.8711736095 3 0.2944362360 8.0120175434 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.153959865795002 @@ 2 2 -107.078450344631975 @@ 2 3 -107.073274425139516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7720 % Double Excitation Contribution : 8.2280 % ||T1||/||T2|| : 3.3397 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 | | 0.822356 | | 1 2 | 2 1 | 126 | | 0.334630 | | 1 2 | 3 1 | 127 | | 0.275038 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.061978 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.080277 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.070631 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.069331 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.061995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.191595 Printed all double excitations greater than 0.057369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9903 % Double Excitation Contribution : 8.0097 % ||T1||/||T2|| : 3.3889 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 | | -0.802693 | | 2 1 | 2 4 | 95 | | 0.465842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.070182 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062698 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.071622 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.063252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.191823 Printed all double excitations greater than 0.056603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9864 % Double Excitation Contribution : 8.0136 % ||T1||/||T2|| : 3.3880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.703445 | | 1 2 | 3 1 | 127 | | -0.475608 | | 1 2 | 4 1 | 128 | | 0.305689 | | 1 2 | 7 1 | 131 | | 0.239875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.073106 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.061078 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.061282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.191819 Printed all double excitations greater than 0.056617 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2133232519 5.8048209683 2 0.2883400145 7.8461309180 3 0.2924258852 7.9573131156 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.154387409252664 @@ 2 2 -107.079370646636875 @@ 2 3 -107.075284775930470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9895 % Double Excitation Contribution (+/-): 0.9592 % / 2.0513 % ||T1||/||T2|| : 5.6760 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 | | 0.839739 | | 1 2 | 2 1 | 126 | | 0.351435 | | 1 2 | 3 1 | 127 | | 0.277569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.040035 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.035932 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.035351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.196966 Printed all double excitations greater than 0.034702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9057 % Double Excitation Contribution (+/-): 1.0729 % / 2.0213 % ||T1||/||T2|| : 5.5962 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 | | -0.815978 | | 2 1 | 2 4 | 95 | | 0.483927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.035598 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.035812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0338 % Double Excitation Contribution (+/-): 0.9491 % / 2.0171 % ||T1||/||T2|| : 5.7196 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 | | -0.211760 | | 1 2 | 2 1 | 126 | | 0.709704 | | 1 2 | 3 1 | 127 | | -0.471893 | | 1 2 | 4 1 | 128 | | 0.327690 | | 1 2 | 7 1 | 131 | | 0.267849 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | -0.006991 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.008896 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.012490 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.007595 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.009914 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | -0.007385 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.007974 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.010344 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.009913 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.008156 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.008440 | | 2 1 1 1 | 1 16 1 4 | 1 184 | (-) 35869 | -0.007873 | | 2 1 1 1 | 2 16 1 4 | 2 184 | (-) 35870 | 0.007080 | | 2 1 1 1 | 7 16 1 4 | 7 184 | (-) 35875 | 0.010123 | | 2 1 1 1 | 8 16 1 4 | 8 184 | (-) 35876 | -0.007910 | | 2 1 1 1 | 17 16 1 4 | 17 184 | (-) 35885 | 0.008213 | | 2 1 1 1 | 23 16 2 4 | 54 184 | (-) 35922 | -0.009037 | | 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | -0.010293 | | 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.014515 | | 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.012047 | | 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.021671 | | 2 1 1 1 | 1 16 3 4 | 63 184 | (-) 35931 | -0.008649 | | 2 1 1 1 | 2 16 3 4 | 64 184 | (-) 35932 | -0.009767 | | 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | -0.009915 | | 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.014884 | | 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | 0.018715 | | 2 1 1 1 | 16 16 3 4 | 78 184 | (-) 35946 | 0.008887 | | 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.017460 | | 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.023182 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.033672 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.018840 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.029895 | | 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.019704 | | 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.015931 | | 2 1 1 1 | 26 16 4 4 | 119 184 | (-) 35987 | -0.007904 | | 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | 0.009751 | | 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.009443 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.012306 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016067 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.023621 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.013345 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.020283 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.012916 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.010780 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.010005 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.010830 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.012983 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.014057 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.019200 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.020497 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.010667 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.011553 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.016554 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.017711 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | -0.010552 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | 0.011375 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.008669 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009305 | | 2 1 1 1 | 5 19 2 4 | 36 187 | (+) 36492 | -0.008139 | | 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.008036 | | 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | 0.008593 | | 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.008274 | | 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | -0.010404 | | 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.012726 | | 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | -0.009344 | | 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.012898 | | 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | -0.007562 | | 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | 0.007087 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | 0.008487 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | -0.009219 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.009944 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.012641 | | 2 1 1 1 | 20 22 1 4 | 20 190 | (+) 37064 | -0.009484 | | 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.012824 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.007181 | | 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.006972 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | -0.008586 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.008013 | | 2 1 1 1 | 4 25 1 4 | 4 193 | (+) 37636 | 0.011120 | | 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | -0.008437 | | 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.019870 | | 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | -0.013391 | | 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | 0.007709 | | 2 1 1 1 | 6 32 1 4 | 6 200 | (+) 39010 | 0.009218 | | 2 1 1 1 | 31 32 2 4 | 62 200 | (+) 39066 | -0.007912 | | 2 1 1 1 | 15 35 2 4 | 46 203 | (+) 39638 | -0.008849 | | 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | 0.017694 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.011933 | | 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.007823 | | 2 1 1 1 | 9 54 2 4 | 40 222 | (+) 43356 | 0.008435 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.014016 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.015809 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.018565 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.020057 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | 0.027042 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.030757 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.014804 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.016020 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | 0.024286 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | -0.026578 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.016140 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.017365 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.012744 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.013907 | | 1 1 2 1 | 28 16 1 4 | 152 184 | (+) 36020 | -0.008317 | | 1 1 2 1 | 28 16 1 4 | 152 184 | (-) 36020 | 0.008774 | | 1 1 2 1 | 30 16 1 4 | 154 184 | (+) 36022 | -0.007928 | | 1 1 2 1 | 30 16 1 4 | 154 184 | (-) 36022 | 0.008387 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.009464 | | 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | -0.008587 | | 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | -0.014293 | | 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.007177 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010350 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.012552 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | 0.007624 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | -0.008098 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.010471 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.011872 | | 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | -0.007984 | | 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.008539 | | 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.007054 | | 1 1 2 1 | 28 33 1 4 | 152 201 | (+) 39352 | -0.009198 | | 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.013826 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.009609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197012 Printed all double excitations greater than 0.006889 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 Start vector guessed from diagonal ... selected element no.143 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2137507954 5.8164550176 2 0.2892603165 7.8711736095 3 0.2944362360 8.0120175434 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.153959865795031 @@ 3 2 -107.078450344631975 @@ 3 3 -107.073274425139545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7720 % Double Excitation Contribution : 8.2280 % ||T1||/||T2|| : 3.3397 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 | | 0.822356 | | 1 3 | 2 1 | 142 | | 0.334630 | | 1 3 | 3 1 | 143 | | 0.275038 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.069331 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.061995 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.061978 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.080277 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.070631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.191595 Printed all double excitations greater than 0.057369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9903 % Double Excitation Contribution : 8.0097 % ||T1||/||T2|| : 3.3889 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 | | -0.802693 | | 3 1 | 2 4 | 95 | | 0.465842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.071622 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.063252 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.070182 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.062698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.191823 Printed all double excitations greater than 0.056603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9864 % Double Excitation Contribution : 8.0136 % ||T1||/||T2|| : 3.3880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.703445 | | 1 3 | 3 1 | 143 | | -0.475608 | | 1 3 | 4 1 | 144 | | 0.305689 | | 1 3 | 7 1 | 147 | | 0.239875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.073106 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.061078 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.061282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.191819 Printed all double excitations greater than 0.056617 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 Start vector guessed from diagonal ... selected element no.143 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2133232519 5.8048209683 2 0.2883400145 7.8461309180 3 0.2924258852 7.9573131156 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.154387409252692 @@ 3 2 -107.079370646636846 @@ 3 3 -107.075284775930484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9895 % Double Excitation Contribution (+/-): 0.9592 % / 2.0513 % ||T1||/||T2|| : 5.6760 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 | | 0.839739 | | 1 3 | 2 1 | 142 | | 0.351435 | | 1 3 | 3 1 | 143 | | 0.277569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.035351 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.040035 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.035932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.196966 Printed all double excitations greater than 0.034702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9057 % Double Excitation Contribution (+/-): 1.0729 % / 2.0213 % ||T1||/||T2|| : 5.5962 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 | | -0.815978 | | 3 1 | 2 4 | 95 | | 0.483927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.035812 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.035598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0338 % Double Excitation Contribution (+/-): 0.9491 % / 2.0171 % ||T1||/||T2|| : 5.7196 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 | | -0.211760 | | 1 3 | 2 1 | 142 | | 0.709704 | | 1 3 | 3 1 | 143 | | -0.471893 | | 1 3 | 4 1 | 144 | | 0.327690 | | 1 3 | 7 1 | 147 | | 0.267849 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.007974 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.009913 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.008440 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | -0.006991 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.008896 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.012490 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.007595 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.009914 | | 3 1 1 1 | 7 39 3 4 | 69 207 | (-) 40445 | -0.007873 | | 3 1 1 1 | 8 39 3 4 | 70 207 | (-) 40446 | 0.007080 | | 3 1 1 1 | 13 39 3 4 | 75 207 | (-) 40451 | 0.010123 | | 3 1 1 1 | 14 39 3 4 | 76 207 | (-) 40452 | -0.007910 | | 3 1 1 1 | 23 39 3 4 | 85 207 | (-) 40461 | 0.008213 | | 3 1 1 1 | 29 39 4 4 | 122 207 | (-) 40498 | -0.009037 | | 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | -0.010293 | | 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.017460 | | 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.023182 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.033672 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.018840 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.029895 | | 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.019704 | | 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.015931 | | 3 1 1 1 | 22 40 1 4 | 22 208 | (-) 40594 | -0.007904 | | 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | 0.009751 | | 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.009443 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.009464 | | 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | -0.008587 | | 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | -0.014293 | | 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.007177 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010350 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.012552 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.010830 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.014057 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.020497 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.011553 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.017711 | | 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | 0.011375 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009305 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.012306 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016067 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.023621 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.013345 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.020283 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.012916 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.010780 | | 3 1 1 1 | 11 42 4 4 | 104 210 | (+) 41068 | -0.008139 | | 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.008036 | | 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | 0.008593 | | 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.008274 | | 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | -0.007562 | | 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | 0.007087 | | 3 1 1 1 | 26 45 3 4 | 88 213 | (+) 41640 | -0.009484 | | 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | -0.008586 | | 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.008013 | | 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | -0.007984 | | 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.008539 | | 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.007054 | | 3 1 1 1 | 10 48 3 4 | 72 216 | (+) 42212 | 0.011120 | | 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | -0.008437 | | 3 1 1 1 | 12 55 3 4 | 74 223 | (+) 43586 | 0.009218 | | 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.014515 | | 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.012047 | | 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.021671 | | 4 1 2 1 | 7 39 1 4 | 131 207 | (-) 40507 | -0.008649 | | 4 1 2 1 | 8 39 1 4 | 132 207 | (-) 40508 | -0.009767 | | 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | -0.009915 | | 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.014884 | | 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | 0.018715 | | 4 1 2 1 | 6 55 1 4 | 130 223 | (+) 43642 | -0.007912 | | 1 1 3 1 | 6 39 1 4 | 146 207 | (-) 40522 | 0.008887 | | 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.015809 | | 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.020057 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.030757 | | 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.016020 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | -0.026578 | | 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.017365 | | 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.013907 | | 1 1 3 1 | 49 39 1 4 | 189 207 | (-) 40565 | 0.008774 | | 1 1 3 1 | 51 39 1 4 | 191 207 | (-) 40567 | 0.008387 | | 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | -0.009219 | | 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.012641 | | 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | -0.008098 | | 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.011872 | | 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | -0.010404 | | 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.012726 | | 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | -0.009344 | | 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.012898 | | 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.012824 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.007181 | | 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.006972 | | 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.019870 | | 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | -0.013391 | | 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | 0.007709 | | 3 2 1 2 | 24 1 1 1 | 24 225 | (+) 43928 | -0.009198 | | 3 2 1 2 | 21 2 4 1 | 114 226 | (+) 44214 | -0.008849 | | 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.013826 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.009609 | | 3 2 1 2 | 15 21 4 1 | 108 245 | (+) 47932 | 0.008435 | | 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | 0.017694 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.011933 | | 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.007823 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | 0.007385 | | 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.018565 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.012983 | | 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | -0.008487 | | 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.014804 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.010667 | | 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | -0.007624 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.008156 | | 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | -0.024286 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.016554 | | 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.010471 | | 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.016140 | | 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | 0.010552 | | 3 1 2 2 | 6 47 1 1 | 70 171 | (+) 77546 | 0.008317 | | 3 1 2 2 | 20 50 1 1 | 84 174 | (+) 77938 | 0.007928 | | 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.014016 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.010005 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.010344 | | 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | -0.027042 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.019200 | | 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.009944 | | 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.012744 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.008669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197012 Printed all double excitations greater than 0.006889 ******************************************************************************* -------------------------- 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. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2780867435 7.5671252221 2 0.2793015023 7.6001804885 3 0.3443370418 9.3698875431 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.089623917611505 @@ 4 2 -107.088409158887316 @@ 4 3 -107.023373619316075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8662 % Double Excitation Contribution : 8.1338 % ||T1||/||T2|| : 3.3607 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 | | 0.568150 | | 2 3 | 2 1 | 97 | | -0.327128 | | 3 2 | 1 1 | 65 | | 0.568135 | | 3 2 | 2 1 | 66 | | -0.327119 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012773 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011498 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016046 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012880 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013162 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.032192 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.040796 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.056753 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033301 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048827 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.029573 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025924 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012816 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016132 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.014404 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028979 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036487 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.050280 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.029348 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043146 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.025753 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022568 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.014662 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012781 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.016623 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018300 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023445 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.029225 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020087 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026260 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.014425 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014419 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.016642 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.021646 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.020915 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.033740 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.013670 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.017841 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.013229 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024670 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.030157 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.014527 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.028981 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036489 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.050282 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.029349 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.043147 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.025753 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022569 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.012054 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.017240 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014091 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.016623 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014419 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.015630 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.016642 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.021645 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.020915 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033739 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.013670 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.017841 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.013229 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024670 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.030156 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016838 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021758 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.025948 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018612 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023340 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.012209 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012676 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012773 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011498 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016047 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012880 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013163 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.014662 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012782 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.032194 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.040797 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.056754 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.033301 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048828 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.029573 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025925 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.016838 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021759 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025949 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018613 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.023341 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.012209 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.014526 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.012054 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017239 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014091 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.015630 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012817 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016133 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.014405 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012676 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018300 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023446 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.029227 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.020088 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026261 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.014426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.191694 Printed all double excitations greater than 0.011408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1155 % Double Excitation Contribution : 7.8845 % ||T1||/||T2|| : 3.4181 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 | | -0.571253 | | 2 3 | 2 1 | 97 | | 0.324535 | | 3 2 | 1 1 | 65 | | 0.571426 | | 3 2 | 2 1 | 66 | | -0.324634 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.056442 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.056426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.191954 Printed all double excitations greater than 0.056159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5470 % Double Excitation Contribution : 8.4530 % ||T1||/||T2|| : 3.2909 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 | | 0.346960 | | 2 3 | 2 1 | 97 | | 0.550103 | | 3 2 | 1 1 | 65 | | 0.347123 | | 3 2 | 2 1 | 66 | | 0.550370 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021870 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023691 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.038601 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.019404 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.031950 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.020674 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.016554 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019459 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020220 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.034107 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.016247 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028123 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018344 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.014363 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.012301 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.029305 | | 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.014210 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.027119 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.041057 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.053668 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.033629 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047055 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.027945 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.025294 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012457 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015706 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.013762 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012330 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.011882 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016072 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.012966 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.022993 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015461 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019363 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019457 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020208 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.034086 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.016238 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.028115 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018335 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.014355 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.015171 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.016007 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.020187 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.020496 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.032253 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.013040 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017948 | | 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | 0.012020 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.024333 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.029290 | | 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.014204 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.025281 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012451 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015698 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.013756 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.016081 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.012970 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.023000 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015469 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019375 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.015408 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.012564 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | -0.012776 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.024015 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.037079 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.047338 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.030230 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.041619 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.024220 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.022182 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.014293 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.012207 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021868 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023676 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.038576 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.019394 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.031941 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.020664 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.016545 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.024008 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.037062 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.047312 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.030214 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.041597 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.024207 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.015178 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.016016 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.020198 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.020507 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.032270 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.013047 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.017958 | | 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | 0.012026 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.024345 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.012880 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.013005 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.013071 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.012295 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.015401 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.012558 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | -0.012770 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.022170 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.014286 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.012202 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.027109 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.041040 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.053638 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.033611 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047031 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.027931 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012327 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.011878 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.012878 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.013003 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.013067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.191360 Printed all double excitations greater than 0.011630 ******************************************************************************* -------------------------- 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. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2768705701 7.5340314586 2 0.2790584318 7.5935662044 3 0.3438958801 9.3578829224 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.090840091080210 @@ 4 2 -107.088652229361486 @@ 4 3 -107.023814781022637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1813 % Double Excitation Contribution (+/-): 0.8377 % / 1.9809 % ||T1||/||T2|| : 5.8718 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 | | 0.577189 | | 2 3 | 2 1 | 97 | | -0.340394 | | 3 2 | 1 1 | 65 | | 0.577161 | | 3 2 | 2 1 | 66 | | -0.340377 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.007475 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008135 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014140 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019410 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.028243 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016562 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024759 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015021 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013170 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008223 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007316 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012512 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009812 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017227 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.021307 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024962 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012132 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014559 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.020494 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021879 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012272 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013080 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.010834 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011465 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007287 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007475 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008173 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008617 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010283 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014481 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009791 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013625 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007527 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007493 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007870 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008429 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009977 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.010957 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009928 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.010598 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015922 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017093 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.006924 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.008615 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.009048 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011659 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012506 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014483 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.015287 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.006983 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007365 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012513 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017228 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.024963 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.014559 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021879 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013081 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011466 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.008208 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008934 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006790 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007303 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008174 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008618 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007493 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007301 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007914 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007870 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008428 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009976 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010956 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009928 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010597 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015922 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017092 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.006923 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.008615 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.009047 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011659 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012505 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014482 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015286 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009402 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009498 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012776 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009023 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011458 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.012108 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.007476 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008135 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007476 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014141 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019411 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.028244 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.016562 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024760 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015022 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013170 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009812 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009403 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012776 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009023 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012108 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.006983 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007365 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008208 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008934 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006790 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007302 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.007301 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007914 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008223 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007316 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010284 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.014482 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009791 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013626 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007527 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.021308 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009498 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012132 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020495 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011459 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007288 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.012273 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.010834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.197161 Printed all double excitations greater than 0.006716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0480 % Double Excitation Contribution (+/-): 0.8683 % / 2.0837 % ||T1||/||T2|| : 5.7337 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 | | -0.585851 | | 2 3 | 2 1 | 97 | | 0.333450 | | 3 2 | 1 1 | 65 | | 0.585970 | | 3 2 | 2 1 | 66 | | -0.333524 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.007605 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008278 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016348 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020797 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.029168 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017121 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025276 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015306 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013418 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008368 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007447 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013031 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010316 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017828 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.022171 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.025587 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012599 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014889 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.021176 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.022198 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012542 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013283 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011096 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011625 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007481 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007557 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008038 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008472 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009000 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011474 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014758 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009999 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013496 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007404 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007392 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008025 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008587 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.010167 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011174 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.010116 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.010788 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016222 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.017407 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007052 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.008763 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.009200 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011863 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012724 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014735 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.015553 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.007100 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007490 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013029 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017824 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.025582 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014886 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.022194 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.013280 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011622 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008081 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.008782 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007183 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008036 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008470 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007390 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007450 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.008064 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008027 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008589 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010169 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011176 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010118 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010790 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016226 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017411 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007053 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.008765 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.009201 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011865 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012726 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014738 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015556 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009762 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009691 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012734 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009157 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011649 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011810 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.007603 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008276 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007555 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.016346 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020793 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.029162 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.017118 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025271 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.015303 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013416 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010314 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009760 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012730 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009155 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011808 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.007102 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007492 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008083 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008784 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007184 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.007449 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.008063 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008366 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007445 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008999 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011472 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014754 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009997 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013493 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.007403 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022167 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.009687 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.012596 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.021172 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011646 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007479 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012540 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197026 Printed all double excitations greater than 0.006873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8079 % Double Excitation Contribution (+/-): 1.0112 % / 2.1809 % ||T1||/||T2|| : 5.5070 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 | | 0.366190 | | 2 3 | 2 1 | 97 | | 0.557958 | | 3 2 | 1 1 | 65 | | 0.366342 | | 3 2 | 2 1 | 66 | | 0.558210 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010181 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014628 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.020438 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010929 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.016894 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010882 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008744 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008912 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.022862 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012807 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017088 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.018068 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011212 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009273 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.013769 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014874 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008955 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009653 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007590 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.014027 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.014834 | | 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | 0.007193 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.015352 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017942 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.027014 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.016001 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023790 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.014168 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012779 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.008009 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007751 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008464 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.011362 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.012132 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007617 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008179 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009669 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010230 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008909 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012801 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.018059 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009269 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014870 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009648 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007586 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.007659 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.007259 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.008094 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009359 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010218 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.009512 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.010359 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.015118 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.016324 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008582 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009077 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.011412 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.012313 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.014021 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.014828 | | 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | 0.007189 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012773 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.008006 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007755 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008468 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.011365 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012135 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007620 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008182 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009675 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010236 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | -0.007158 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.007802 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.013777 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015921 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.021404 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.023805 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008964 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.014276 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.019560 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.021036 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.011383 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.012275 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.010485 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.011200 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | -0.007178 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.007293 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010177 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014622 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.020428 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010925 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.016890 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010877 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008740 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.022853 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.013773 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015915 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.023793 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.014268 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.021025 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.012269 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.007663 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.007262 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.008099 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.009364 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.010223 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.009517 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.010365 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.015127 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.016334 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008586 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.009081 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.011417 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.012319 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | -0.007154 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.007798 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.011195 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.007290 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.015348 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017935 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.027001 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015991 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023777 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.014161 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017080 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.021392 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011209 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008957 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013765 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.019550 | | 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | 0.007175 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008950 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.011379 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.010480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.196782 Printed all double excitations greater than 0.007147 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 : -107.3677106611494736 Iter. 1: Coupled cluster CCSD energy : -107.3574832882682557 Iter. 2: Coupled cluster CCSD energy : -107.3613903122238895 Iter. 3: Coupled cluster CCSD energy : -107.3635029252149593 Iter. 4: Coupled cluster CCSD energy : -107.3633245436402603 Iter. 5: Coupled cluster CCSD energy : -107.3632501245615174 Iter. 6: Coupled cluster CCSD energy : -107.3632327518787832 Iter. 7: Coupled cluster CCSD energy : -107.3632240308662773 Iter. 8: Coupled cluster CCSD energy : -107.3632199684887780 Iter. 9: Coupled cluster CCSD energy : -107.3632205094459806 Iter. 10: Coupled cluster CCSD energy : -107.3632205163948328 CCSD energy converged to within 0.10D-07 is -107.363220516395 Final 2-norm of the CC vector function: 1.13387809D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9908046130 Total RSTAR energy: -107.3677106611 Total CCSD energy: -107.3632205164 +--------------------------------------------+ ! 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 0.2648166376 7.2060272703 2 0.3102701020 8.4428789538 3 0.3260190464 8.8714295320 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.098403878816384 @@ 1 2 -107.052950414416813 @@ 1 3 -107.037201469971563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3323 % Double Excitation Contribution : 4.6677 % ||T1||/||T2|| : 4.5193 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 | | 0.812991 | | 1 1 | 2 4 | 170 | | 0.366537 | | 1 1 | 3 4 | 171 | | 0.289258 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.046296 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.046343 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.046343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2187 % Double Excitation Contribution : 4.7813 % ||T1||/||T2|| : 4.4626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | -0.537548 | | 2 2 | 2 1 | 226 | | 0.368217 | | 3 3 | 1 1 | 256 | | 0.537548 | | 3 3 | 2 1 | 257 | | -0.368217 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.009810 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009095 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.012731 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.010347 | | 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.010566 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.009314 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.011608 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.012529 | | 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.009301 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.021709 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.014266 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | -0.012142 | | 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | 0.009658 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.009111 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.017390 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.012357 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.022262 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.015340 | | 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | 0.011247 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.009810 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009095 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.012731 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.010347 | | 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | -0.010566 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.009314 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.011608 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.012529 | | 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.009301 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.021709 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.014266 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.012142 | | 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | -0.009658 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.009111 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.017390 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.012357 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.022262 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.015340 | | 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | -0.011247 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.015609 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.033310 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.040193 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.025976 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.039909 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.024414 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.023252 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.011942 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.015528 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013446 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | -0.010120 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.016038 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.030918 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.022412 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.028440 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.015120 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.016488 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | -0.011107 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.011478 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.014780 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.015193 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.011151 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.009438 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.024121 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.014567 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.029094 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.018626 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.017117 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.008787 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.011811 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.010157 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.009438 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.013194 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.019217 | | 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | 0.011139 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.011730 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.024121 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.013194 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.014567 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.029094 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.019217 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.018626 | | 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.011139 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.017117 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.011730 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.008787 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.011811 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.010157 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.015609 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.033310 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.040193 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.025976 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.039909 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.024414 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.023252 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.011942 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.015528 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.013446 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.010120 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.016038 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.030918 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.022412 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.028440 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.015120 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.016488 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | 0.011107 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.011478 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.014780 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.015193 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.011151 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.010549 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010609 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010609 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | -0.010549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.195160 Printed all double excitations greater than 0.008746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0815 % Double Excitation Contribution : 4.9185 % ||T1||/||T2|| : 4.3968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.595779 | | 2 2 | 2 1 | 226 | | -0.315485 | | 3 3 | 1 1 | 256 | | 0.595779 | | 3 3 | 2 1 | 257 | | -0.315485 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.010659 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009992 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.013899 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.011320 | | 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | -0.011619 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.009242 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.009555 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.011942 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.013138 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.023228 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.010925 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.009211 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.012849 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.010211 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.018773 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.009868 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.024258 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.012481 | | 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.012383 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.010659 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009992 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.013899 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.011320 | | 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | -0.011619 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.009242 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.009555 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.011942 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.013138 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.023228 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.010925 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.009211 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.012849 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.010211 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.018773 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.009868 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.024258 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.012481 | | 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | -0.012383 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.017167 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.033816 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.041299 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.026378 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.042431 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.026849 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.025165 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013028 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016921 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.015019 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.011279 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.013561 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.023616 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.017289 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.022235 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.012441 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.013342 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.009153 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.027809 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.027064 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.032585 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.020571 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.032602 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.020620 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.018830 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.009602 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012792 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.011314 | | 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.008997 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.027064 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.021563 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.018025 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.013503 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.016655 | | 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.009150 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.009803 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.032585 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.018025 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.020571 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.013503 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.032602 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.016655 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.020620 | | 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.009150 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.018830 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.009803 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.009602 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.012792 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.011314 | | 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | 0.008997 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.017167 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.033816 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.041299 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.026378 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.042431 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.026849 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.025165 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013028 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016921 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.015019 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.011279 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.013561 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.023616 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.017289 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.022235 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.012441 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.013342 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | 0.009153 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | 0.011645 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.011645 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.011645 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | -0.011645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195020 Printed all double excitations greater than 0.008871 -------------------------- 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 0.2623182309 7.1380421657 2 0.3014279181 8.2022708916 3 0.3070556970 8.3554105447 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.100902285518345 @@ 1 2 -107.061792598272717 @@ 1 3 -107.056164819404813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3554 % Double Excitation Contribution (+/-): 0.4872 % / 1.1573 % ||T1||/||T2|| : 7.7334 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 | | 0.811972 | | 1 1 | 2 4 | 170 | | 0.376579 | | 1 1 | 3 4 | 171 | | 0.291957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.005950 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006399 | | 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | 0.005865 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | 0.006047 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.007429 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.006899 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.010356 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.007245 | | 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.007874 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007646 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.007299 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.006841 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.007773 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.011013 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.011746 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.006145 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.020310 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.008538 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.012526 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.007215 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.017201 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023064 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | 0.005885 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011896 | | 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | 0.006708 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.005450 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.009338 | | 1 1 1 1 | 14 2 4 4 | 182 170 | (-) 16641 | 0.005754 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.007861 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.010644 | | 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.005510 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | -0.006978 | | 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.005179 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.006475 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.008465 | | 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | -0.005730 | | 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | -0.005905 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008020 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009400 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011675 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.013804 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017598 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.020728 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.011707 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.013807 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.019109 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.023206 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.010914 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.013176 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.011093 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013215 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.005667 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.006582 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008015 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010291 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005924 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006477 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005805 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007798 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.006353 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.007632 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.009572 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.006342 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.008599 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.010803 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.006079 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.006144 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.005142 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.006214 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.007188 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.005527 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.006950 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.008345 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.005599 | | 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | -0.005905 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008020 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009400 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011675 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.013804 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017598 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.020728 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.011707 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.013807 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.019109 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.023206 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.010914 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.013176 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.011093 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013215 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.005667 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.006582 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008015 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010291 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005924 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006477 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005805 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007798 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.006353 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.007632 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.009572 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.006342 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.008599 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.010803 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.006079 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.006144 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.005142 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.006214 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.007188 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.005527 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.006950 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.008345 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.005599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.005130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5820 % Double Excitation Contribution (+/-): 0.5044 % / 0.9137 % ||T1||/||T2|| : 8.3379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.512272 | | 2 2 | 2 1 | 226 | | -0.383064 | | 2 2 | 3 1 | 227 | | -0.215518 | | 3 3 | 1 1 | 256 | | 0.512272 | | 3 3 | 2 1 | 257 | | -0.383064 | | 3 3 | 3 1 | 258 | | -0.215518 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.005959 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.004838 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.004996 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.004859 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.005319 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.005403 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.005913 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.008961 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.010260 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006419 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007342 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.005204 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.005770 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.004961 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007060 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.008255 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005578 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006382 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009064 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.010584 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006915 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.007955 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.005373 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.005959 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.004838 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.004996 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.004859 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.005319 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.005403 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.005913 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.008961 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.010260 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006419 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.007342 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.005204 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.005770 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.004961 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.007060 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.008255 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005578 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006382 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009064 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010584 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006915 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007955 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005373 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005144 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.013678 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.008446 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.017466 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.011415 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010665 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005585 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007334 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006375 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.004899 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.007948 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.005083 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012416 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.007658 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007879 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005713 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005560 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.010549 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011415 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.013508 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.010923 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.008590 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.006644 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.012546 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.013545 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007499 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008756 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.006895 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008049 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005585 | | 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.004806 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011415 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.011612 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.011156 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.006307 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.008207 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.009773 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.009591 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.004894 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.005694 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005374 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.005950 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.013508 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.010923 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.011156 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.006307 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009108 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.005591 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.005963 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.008590 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.006644 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.008207 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.005591 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.005379 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.012546 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.013545 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.009773 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.009591 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.005963 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.007499 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008756 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.004894 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.005694 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.006895 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008049 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.005374 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.005950 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005585 | | 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004806 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.005144 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.013678 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.008446 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.017466 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.011415 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.010665 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005585 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007334 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006375 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.004899 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.007948 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.005083 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012416 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.007658 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007879 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005713 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005560 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.005048 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005048 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | -0.005048 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | -0.005048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.004763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4946 % Double Excitation Contribution (+/-): 0.3512 % / 1.1543 % ||T1||/||T2|| : 8.0886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.533427 | | 2 2 | 2 1 | 226 | | -0.379331 | | 3 3 | 1 1 | 256 | | -0.533427 | | 3 3 | 2 1 | 257 | | 0.379331 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006318 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.005136 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.005248 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.004919 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.005773 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.005401 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.006259 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.009110 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.010815 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006067 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007429 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.005257 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.006067 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.005028 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007220 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.008665 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005343 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006422 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009296 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011086 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006650 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.007969 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.005601 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006318 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.005136 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.005248 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.004919 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.005773 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.005401 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.006259 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.009110 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.010815 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.006067 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.007429 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.005257 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.006067 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.005028 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007220 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.008665 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005343 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006422 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009296 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011086 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006650 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007969 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.005601 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005633 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.014676 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009013 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.018421 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.011969 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011181 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005845 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007665 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006664 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.005096 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.008276 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.005225 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012573 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.007656 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007901 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005705 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005241 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.012599 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.013492 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.010174 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.016082 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.006097 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.010310 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.012133 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.015458 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007643 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.009361 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.006965 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008742 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005886 | | 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.005036 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.013492 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.013307 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.005675 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012701 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.009332 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.008322 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011417 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.005891 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.004999 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006447 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.010174 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.016082 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.005675 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012701 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.009773 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.006151 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006399 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.006097 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.010310 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009332 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.006151 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.005884 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.012133 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.015458 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.008322 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011417 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006399 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.007643 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.009361 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.005891 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.006965 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008742 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.004999 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006447 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005886 | | 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | -0.005036 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.005633 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014676 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009013 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.018421 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.011969 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.011181 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005845 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007665 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006664 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | -0.005096 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008276 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.005225 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012573 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.007656 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.007901 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005705 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005241 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.005263 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005204 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005204 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.004908 ******************************************************************************* -------------------------- 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 0.2495690514 6.7911193440 2 0.3268659109 8.8944738876 3 0.3299005214 8.9770498401 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.113651465015522 @@ 2 2 -107.036354605460673 @@ 2 3 -107.033319994951796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1266 % Double Excitation Contribution : 4.8734 % ||T1||/||T2|| : 4.4181 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 | | 0.814894 | | 1 2 | 2 1 | 126 | | 0.365597 | | 1 2 | 3 1 | 127 | | 0.281661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.052958 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.058755 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.045694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.195066 Printed all double excitations greater than 0.044151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3679 % Double Excitation Contribution : 4.6321 % ||T1||/||T2|| : 4.5375 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 | | -0.748413 | | 2 1 | 2 4 | 95 | | 0.524923 | | 2 1 | 3 4 | 96 | | 0.241434 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.043172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2714 % Double Excitation Contribution : 4.7286 % ||T1||/||T2|| : 4.4886 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 | | -0.213877 | | 1 2 | 2 1 | 126 | | 0.662019 | | 1 2 | 3 1 | 127 | | -0.488767 | | 1 2 | 4 1 | 128 | | 0.328378 | | 1 2 | 7 1 | 131 | | 0.288907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.044684 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.047645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195214 Printed all double excitations greater than 0.043491 ******************************************************************************* -------------------------- 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 0.2471002049 6.7239386128 2 0.3245097530 8.8303595675 3 0.3262594458 8.8779711325 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.116120311535568 @@ 2 2 -107.038710763442083 @@ 2 3 -107.036961070570612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3855 % Double Excitation Contribution (+/-): 0.4118 % / 1.2027 % ||T1||/||T2|| : 7.8064 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 | | 0.814703 | | 1 2 | 2 1 | 126 | | 0.385845 | | 1 2 | 3 1 | 127 | | 0.277458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.025813 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.028991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4307 % Double Excitation Contribution (+/-): 0.4336 % / 1.1357 % ||T1||/||T2|| : 7.9197 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 | | -0.748953 | | 2 1 | 2 4 | 95 | | 0.543752 | | 2 1 | 3 4 | 96 | | 0.258181 | | 2 1 | 4 4 | 97 | | 0.211191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005454 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006996 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006271 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005600 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009677 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005790 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.006403 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005315 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007090 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007094 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006702 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.006636 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008079 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.010278 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.010501 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.005566 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.019160 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.008028 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010677 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.007581 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.008712 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.010787 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.012429 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.016623 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.019322 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.010294 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.011967 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017576 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021197 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.010744 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012726 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.009979 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.011871 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.005049 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005858 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007085 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009108 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005661 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.006105 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005141 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006954 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005717 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.006808 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007935 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.013450 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.005396 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008588 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011507 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015297 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007910 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.005011 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.008657 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.008478 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013407 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.005156 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.009444 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.012287 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015535 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.006617 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008066 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.007372 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.008847 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.005712 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006986 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005085 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005423 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.006323 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.008064 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.009362 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011589 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013658 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.008192 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.009458 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012698 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015360 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.006662 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008145 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.007370 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.008742 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005446 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006864 | | 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005076 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.006358 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006813 | | 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | 0.005947 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005849 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005775 | | 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005354 | | 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005352 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.007391 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015502 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020990 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010590 | | 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | 0.006088 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.007854 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.005393 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.011931 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.014460 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.019240 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.008442 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.011881 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.017342 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.021354 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.010761 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.012740 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.009994 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.011928 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.005094 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.005877 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.006816 | | 1 1 2 1 | 43 26 1 3 | 167 138 | (-) 27019 | 0.005114 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.005053 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.005880 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007103 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007242 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.009188 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.005718 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.006103 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.005237 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.006964 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.005184 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.006401 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005611 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.005011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4373 % Double Excitation Contribution (+/-): 0.3950 % / 1.1676 % ||T1||/||T2|| : 7.9369 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 | | -0.259221 | | 1 2 | 2 1 | 126 | | 0.649486 | | 1 2 | 3 1 | 127 | | -0.483301 | | 1 2 | 4 1 | 128 | | 0.352237 | | 1 2 | 7 1 | 131 | | 0.321962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.005648 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.008925 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.005725 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.009532 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | 0.005676 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.005707 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.006503 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.006659 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.006422 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.007174 | | 2 1 1 1 | 1 16 1 4 | 1 184 | (-) 35869 | -0.005704 | | 2 1 1 1 | 2 16 1 4 | 2 184 | (-) 35870 | 0.005271 | | 2 1 1 1 | 7 16 1 4 | 7 184 | (-) 35875 | 0.007806 | | 2 1 1 1 | 8 16 1 4 | 8 184 | (-) 35876 | -0.006047 | | 2 1 1 1 | 17 16 1 4 | 17 184 | (-) 35885 | 0.006390 | | 2 1 1 1 | 18 16 1 4 | 18 184 | (-) 35886 | 0.005182 | | 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | -0.005608 | | 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.007926 | | 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.006802 | | 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.013574 | | 2 1 1 1 | 1 16 3 4 | 63 184 | (-) 35931 | -0.005567 | | 2 1 1 1 | 2 16 3 4 | 64 184 | (-) 35932 | -0.006087 | | 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | -0.007018 | | 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.010108 | | 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | 0.013329 | | 2 1 1 1 | 16 16 3 4 | 78 184 | (-) 35946 | 0.006534 | | 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.008805 | | 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.012799 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.020247 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.012357 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.022541 | | 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.015660 | | 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.013460 | | 2 1 1 1 | 26 16 4 4 | 119 184 | (-) 35987 | -0.006988 | | 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | 0.008819 | | 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.008682 | | 2 1 1 1 | 31 16 4 4 | 124 184 | (-) 35992 | -0.005998 | | 2 1 1 1 | 4 17 4 4 | 97 185 | (-) 36161 | -0.005742 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.006855 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.009827 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.015724 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.009664 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.017177 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.011353 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.010245 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.005308 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.006740 | | 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | -0.006290 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.005624 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.006898 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.007961 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.010971 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012563 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.006478 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.007615 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.011263 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.013320 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | -0.007461 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | 0.008906 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.006349 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.007723 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | -0.005106 | | 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | 0.006847 | | 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | -0.005705 | | 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.007277 | | 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | -0.007205 | | 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.010186 | | 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | -0.007334 | | 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.012083 | | 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | -0.007471 | | 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | 0.007367 | | 2 1 1 1 | 12 19 4 4 | 105 187 | (-) 36561 | 0.005204 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | 0.005079 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | -0.005945 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.006484 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.009078 | | 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.006446 | | 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.006758 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | 0.005143 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | -0.008077 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | 0.006028 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.008390 | | 2 1 1 1 | 8 24 1 4 | 8 192 | (+) 37444 | 0.005458 | | 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.006922 | | 2 1 1 1 | 4 25 1 4 | 4 193 | (+) 37636 | 0.005681 | | 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | -0.005205 | | 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.011253 | | 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | -0.008438 | | 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | 0.005501 | | 2 1 1 1 | 6 32 1 4 | 6 200 | (+) 39010 | 0.005823 | | 2 1 1 1 | 15 35 2 4 | 46 203 | (+) 39638 | -0.005741 | | 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | 0.011084 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.008499 | | 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.006032 | | 2 1 1 1 | 9 54 2 4 | 40 222 | (+) 43356 | 0.005337 | | 2 1 1 1 | 12 55 3 4 | 74 223 | (-) 43586 | 0.006342 | | 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.005166 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.005576 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.006099 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.007433 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.008720 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.010236 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | 0.013654 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.017063 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.007862 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.009481 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | 0.014493 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | -0.017961 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.010460 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.012564 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.008165 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.010290 | | 1 1 2 1 | 26 16 1 4 | 150 184 | (-) 36018 | -0.005210 | | 1 1 2 1 | 28 16 1 4 | 152 184 | (+) 36020 | -0.005375 | | 1 1 2 1 | 28 16 1 4 | 152 184 | (-) 36020 | 0.006738 | | 1 1 2 1 | 30 16 1 4 | 154 184 | (+) 36022 | -0.005487 | | 1 1 2 1 | 30 16 1 4 | 154 184 | (-) 36022 | 0.006683 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.005434 | | 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | -0.005593 | | 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | -0.009947 | | 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.005289 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.007914 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.010096 | | 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | -0.005073 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | 0.005063 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | -0.005901 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.007729 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.010014 | | 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | -0.005859 | | 1 1 2 1 | 7 19 1 4 | 131 187 | (-) 36587 | 0.005756 | | 1 1 2 1 | 2 23 1 4 | 126 191 | (-) 37366 | 0.006289 | | 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | -0.005671 | | 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | -0.008591 | | 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.005427 | | 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.010085 | | 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.007967 | | 1 1 2 1 | 50 23 1 4 | 174 191 | (-) 37414 | 0.006137 | | 1 1 2 1 | 28 33 1 4 | 152 201 | (+) 39352 | -0.005061 | | 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.008294 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.006576 | | 1 1 2 1 | 1 39 1 4 | 125 207 | (+) 40501 | 0.005065 | | 1 3 2 3 | 54 20 1 1 | 178 275 | (-) 53882 | -0.006342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.005000 ******************************************************************************* -------------------------- 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 0.2495690514 6.7911193440 2 0.3268659109 8.8944738876 3 0.3299005214 8.9770498401 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.113651465015522 @@ 3 2 -107.036354605460673 @@ 3 3 -107.033319994951796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1266 % Double Excitation Contribution : 4.8734 % ||T1||/||T2|| : 4.4181 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 | | 0.814894 | | 1 3 | 2 1 | 142 | | 0.365597 | | 1 3 | 3 1 | 143 | | 0.281661 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.045694 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.052958 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.058755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.195066 Printed all double excitations greater than 0.044151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3679 % Double Excitation Contribution : 4.6321 % ||T1||/||T2|| : 4.5375 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 | | -0.748413 | | 3 1 | 2 4 | 95 | | 0.524923 | | 3 1 | 3 4 | 96 | | 0.241434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.043172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2714 % Double Excitation Contribution : 4.7286 % ||T1||/||T2|| : 4.4886 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 | | -0.213877 | | 1 3 | 2 1 | 142 | | 0.662019 | | 1 3 | 3 1 | 143 | | -0.488767 | | 1 3 | 4 1 | 144 | | 0.328378 | | 1 3 | 7 1 | 147 | | 0.288907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.044684 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.047645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195214 Printed all double excitations greater than 0.043491 ******************************************************************************* -------------------------- 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 0.2471002049 6.7239386128 2 0.3245097530 8.8303595675 3 0.3262594458 8.8779711325 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.116120311535568 @@ 3 2 -107.038710763442083 @@ 3 3 -107.036961070570626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3855 % Double Excitation Contribution (+/-): 0.4118 % / 1.2027 % ||T1||/||T2|| : 7.8064 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 | | 0.814703 | | 1 3 | 2 1 | 142 | | 0.385845 | | 1 3 | 3 1 | 143 | | 0.277458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.025813 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.028991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4307 % Double Excitation Contribution (+/-): 0.4336 % / 1.1357 % ||T1||/||T2|| : 7.9197 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 | | -0.748953 | | 3 1 | 2 4 | 95 | | 0.543752 | | 3 1 | 3 4 | 96 | | 0.258181 | | 3 1 | 4 4 | 97 | | 0.211191 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005454 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006996 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006271 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005600 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009677 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005790 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.006403 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005315 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007090 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007094 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006702 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.006636 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008079 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.010278 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.010501 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.005566 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.019160 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.008028 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010677 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.007854 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.005393 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.011931 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.014460 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.019240 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.008442 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.011881 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017342 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021354 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.010761 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012740 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.009994 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.011928 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.005094 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005877 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007242 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009188 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005718 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.006103 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005237 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006964 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005717 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.006808 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007935 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.013450 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.005396 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008588 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011507 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015297 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007910 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.006323 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.009362 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013658 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.009458 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015360 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008145 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.008742 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006864 | | 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005076 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.005011 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.008657 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.008478 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013407 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.005156 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.009444 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012287 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015535 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.006617 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008066 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.007372 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.008847 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005712 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006986 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005085 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.006358 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006813 | | 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | 0.005947 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005775 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005849 | | 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005352 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.007391 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015502 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020990 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010590 | | 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005354 | | 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | 0.006088 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.008712 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.012429 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.019322 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.011967 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.021197 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.012726 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.011871 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.005858 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.009108 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.006105 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.006954 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.006816 | | 1 1 3 1 | 27 26 1 3 | 167 138 | (-) 27019 | 0.005114 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.005053 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.006401 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006981 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.005880 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007103 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.007581 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.010787 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.016623 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.010294 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.017576 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.010744 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.009979 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.005049 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007085 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.005661 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.005141 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.005184 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005611 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005423 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.008064 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.011589 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.008192 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.012698 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.006662 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.007370 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.005446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.005011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4373 % Double Excitation Contribution (+/-): 0.3950 % / 1.1676 % ||T1||/||T2|| : 7.9369 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 | | -0.259221 | | 1 3 | 2 1 | 142 | | 0.649486 | | 1 3 | 3 1 | 143 | | -0.483301 | | 1 3 | 4 1 | 144 | | 0.352237 | | 1 3 | 7 1 | 147 | | 0.321962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 26 2 4 | 38 194 | (-) 37866 | -0.006342 | | 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.005166 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.005576 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.006659 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.007174 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.005648 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.008925 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.005725 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.009532 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | 0.005676 | | 3 1 1 1 | 7 39 3 4 | 69 207 | (-) 40445 | -0.005704 | | 3 1 1 1 | 8 39 3 4 | 70 207 | (-) 40446 | 0.005271 | | 3 1 1 1 | 13 39 3 4 | 75 207 | (-) 40451 | 0.007806 | | 3 1 1 1 | 14 39 3 4 | 76 207 | (-) 40452 | -0.006047 | | 3 1 1 1 | 23 39 3 4 | 85 207 | (-) 40461 | 0.006390 | | 3 1 1 1 | 24 39 3 4 | 86 207 | (-) 40462 | 0.005182 | | 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | -0.005608 | | 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.008805 | | 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.012799 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.020247 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.012357 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.022541 | | 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.015660 | | 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.013460 | | 3 1 1 1 | 22 40 1 4 | 22 208 | (-) 40594 | -0.006988 | | 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | 0.008819 | | 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.008682 | | 3 1 1 1 | 27 40 1 4 | 27 208 | (-) 40599 | -0.005998 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.005434 | | 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | -0.005593 | | 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | -0.009947 | | 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.005289 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.007914 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.010096 | | 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | -0.005073 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.005624 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.007961 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012563 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.007615 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.013320 | | 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | 0.008906 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.007723 | | 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | -0.005106 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.006855 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.009827 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.015724 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.009664 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.017177 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.011353 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.010245 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.005308 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.006740 | | 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | -0.006290 | | 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | 0.006847 | | 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | -0.005705 | | 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.007277 | | 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | -0.007471 | | 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | 0.007367 | | 3 1 1 1 | 8 43 1 4 | 8 211 | (-) 41168 | 0.005204 | | 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | -0.008077 | | 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.008390 | | 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.006922 | | 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | -0.005671 | | 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | -0.008591 | | 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.005427 | | 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.010085 | | 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.007967 | | 3 1 1 1 | 15 47 3 4 | 77 215 | (-) 42021 | 0.006137 | | 3 1 1 1 | 10 48 3 4 | 72 216 | (+) 42212 | 0.005681 | | 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | -0.005205 | | 3 1 1 1 | 12 55 3 4 | 74 223 | (+) 43586 | 0.005823 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.005707 | | 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.007926 | | 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.006802 | | 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.013574 | | 4 1 2 1 | 7 39 1 4 | 131 207 | (-) 40507 | -0.005567 | | 4 1 2 1 | 8 39 1 4 | 132 207 | (-) 40508 | -0.006087 | | 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | -0.007018 | | 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.010108 | | 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | 0.013329 | | 1 1 3 1 | 6 39 1 4 | 146 207 | (-) 40522 | 0.006534 | | 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.007433 | | 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.010236 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.017063 | | 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.009481 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | -0.017961 | | 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.012564 | | 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.010290 | | 1 1 3 1 | 47 39 1 4 | 187 207 | (-) 40563 | -0.005210 | | 1 1 3 1 | 49 39 1 4 | 189 207 | (-) 40565 | 0.006738 | | 1 1 3 1 | 51 39 1 4 | 191 207 | (-) 40567 | 0.006683 | | 1 1 3 1 | 25 40 1 4 | 165 208 | (-) 40737 | -0.005742 | | 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | -0.005945 | | 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.009078 | | 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | -0.005901 | | 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.010014 | | 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | -0.005859 | | 1 1 3 1 | 28 42 1 4 | 168 210 | (-) 41132 | 0.005756 | | 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | -0.007205 | | 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.010186 | | 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | -0.007334 | | 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.012083 | | 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.006446 | | 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.006758 | | 1 1 3 1 | 54 46 1 4 | 194 214 | (-) 41942 | 0.006289 | | 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.011253 | | 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | -0.008438 | | 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | 0.005501 | | 3 2 1 2 | 24 1 1 1 | 24 225 | (+) 43928 | -0.005061 | | 3 2 1 2 | 21 2 4 1 | 114 226 | (+) 44214 | -0.005741 | | 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.008294 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.006576 | | 3 2 1 2 | 15 21 4 1 | 108 245 | (+) 47932 | 0.005337 | | 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | 0.011084 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.008499 | | 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.006032 | | 1 2 3 2 | 53 6 1 1 | 193 230 | (+) 45077 | 0.005065 | | 1 2 3 2 | 2 22 1 1 | 142 246 | (-) 48162 | -0.006342 | | 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.008720 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.006898 | | 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | -0.005079 | | 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.007862 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.006478 | | 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | -0.005063 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.006422 | | 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | -0.014493 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.011263 | | 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.007729 | | 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | -0.006028 | | 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.010460 | | 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | 0.007461 | | 4 1 1 2 | 1 38 3 1 | 33 162 | (+) 76375 | -0.005458 | | 3 1 2 2 | 6 47 1 1 | 70 171 | (+) 77546 | 0.005375 | | 3 1 2 2 | 20 50 1 1 | 84 174 | (+) 77938 | 0.005487 | | 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.006099 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.006503 | | 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | -0.013654 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.010971 | | 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.006484 | | 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | -0.005143 | | 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.008165 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.006349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.005000 ******************************************************************************* -------------------------- 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 0.3102712262 8.4429095452 2 0.3115337525 8.4772646337 3 0.3840348451 10.4501197189 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.052949290201482 @@ 4 2 -107.051686763893073 @@ 4 3 -106.979185671334989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0810 % Double Excitation Contribution : 4.9190 % ||T1||/||T2|| : 4.3965 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 | | 0.537164 | | 2 3 | 2 1 | 97 | | -0.367945 | | 3 2 | 1 1 | 65 | | 0.537163 | | 3 2 | 2 1 | 66 | | -0.367945 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010601 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010541 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010541 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010601 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.009803 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009088 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012722 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.010340 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.010558 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016718 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023163 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.035285 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.022314 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038418 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.024252 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.022822 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011819 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015349 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013419 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.010126 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014480 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019553 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028982 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.018201 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030537 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018756 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017517 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.008893 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011969 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010166 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015329 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012514 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.017031 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.024115 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.016510 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026366 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.015087 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.015814 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010903 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.009307 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.011600 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.012520 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.021694 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012134 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009104 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.017378 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.022246 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011238 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.014480 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019553 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.028983 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.018201 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030537 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018756 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017517 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.009294 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.014256 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.009651 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012348 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015329 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.015814 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010903 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.010345 | | 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | -0.009140 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012227 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012333 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.009307 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.011600 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.012520 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.021694 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012134 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.009104 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.017378 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022246 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011339 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015023 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019966 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.014206 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021258 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.011155 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012383 | | 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | -0.009140 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.012227 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012333 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.009803 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009088 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012722 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.010340 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.010558 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.008893 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011969 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010166 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016718 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023163 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.035285 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.022314 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038418 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.024252 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.022822 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011339 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015023 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.019966 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014206 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021258 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.011155 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011238 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.009294 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.014256 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.009651 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012348 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.010713 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010345 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.009213 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.011820 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015349 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013419 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.010126 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012383 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012514 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.017031 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.024115 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.016510 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026366 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.015087 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.010713 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.009213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.195019 Printed all double excitations greater than 0.008871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3111 % Double Excitation Contribution : 4.6889 % ||T1||/||T2|| : 4.5085 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 | | -0.539518 | | 2 3 | 2 1 | 97 | | 0.366833 | | 3 2 | 1 1 | 65 | | 0.539518 | | 3 2 | 2 1 | 66 | | -0.366833 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010666 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010666 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010666 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010666 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.009821 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009095 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012764 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.010371 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.010602 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.014326 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.021574 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034569 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.021776 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038245 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.024291 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.022775 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011806 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015327 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013432 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.010117 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014326 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019381 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028890 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.018136 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030609 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018881 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017590 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.008943 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012045 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010235 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015301 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.008809 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.014532 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.022746 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.015606 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.025809 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.014938 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.015570 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010747 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.009344 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.011670 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012575 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.021799 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.012187 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009156 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.017460 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022350 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011293 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.014326 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.019381 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.028890 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.018136 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030609 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.018881 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.017590 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.009275 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.014228 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.009640 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012330 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015301 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015570 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010747 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010088 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.010072 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011476 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.009344 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.011670 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.012575 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.021799 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012187 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.009156 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.017460 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022350 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011001 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014532 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019596 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.013860 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021098 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.011193 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012318 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.008759 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.010072 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011476 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.009821 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009095 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.012764 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.010371 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.010602 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.008943 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012045 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.010235 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.014326 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.021574 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.034569 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.021776 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038245 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.024291 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.022775 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011001 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.014532 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.019596 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.013860 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.021098 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.011193 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011293 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.009275 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.014228 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.009640 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012330 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.010072 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010088 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.008752 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011806 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015327 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013432 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.010117 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012318 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.008759 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.008809 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.014532 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.022746 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.015606 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025809 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.014938 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.010072 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.008752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.195255 Printed all double excitations greater than 0.008662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2433 % Double Excitation Contribution : 4.7567 % ||T1||/||T2|| : 4.4747 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 | | 0.411430 | | 2 3 | 2 1 | 97 | | 0.514178 | | 3 2 | 1 1 | 65 | | 0.411487 | | 3 2 | 2 1 | 66 | | 0.514251 | | 3 2 | 4 1 | 68 | | 0.195187 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | 0.010142 | | 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | -0.010104 | | 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | -0.010103 | | 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | -0.010140 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.010033 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.012717 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.015331 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.027017 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.015354 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.029292 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.020135 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.017343 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.008985 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011440 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.011055 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.010881 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.011759 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.021955 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.011526 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.022857 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016078 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.013056 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.009332 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.021531 | | 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.011020 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.013263 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023196 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.033112 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.022101 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.036722 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.022737 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.022007 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011413 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.014843 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012709 | | 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.009789 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.009714 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.009681 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.008901 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.011350 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.010175 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.008873 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.017265 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.008732 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.012994 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.017089 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.010880 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.011757 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.021952 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.011525 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.022853 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.016076 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.013054 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.008888 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.010721 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.012239 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.020651 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012160 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016985 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.021528 | | 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.011018 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.022004 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011412 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.014841 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012708 | | 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.009788 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.010176 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.008875 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.017267 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.008733 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012996 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.017092 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.012093 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.010031 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | -0.010169 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010420 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.020030 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.026878 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018415 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.029169 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.017348 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.017010 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.011641 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009599 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.010032 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012715 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.015329 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.027014 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.015352 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.029288 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.020132 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.017341 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010419 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020027 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.026874 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018412 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029165 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.017345 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.008889 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.010723 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012241 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.020654 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.012162 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016987 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.010299 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.011963 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.009725 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.013854 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.008984 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011439 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.011053 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.009331 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.012091 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.010030 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | -0.010168 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.017008 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.011639 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009598 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.013261 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023193 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.033108 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.022098 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.036717 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.022734 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.009713 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.009680 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.008900 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.011348 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.010298 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.011962 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.009724 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.013852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195185 Printed all double excitations greater than 0.008724 ******************************************************************************* -------------------------- 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 0.3070546571 8.3553822490 2 0.3111181942 8.4659567158 3 0.3831806493 10.4268758688 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.056165859250328 @@ 4 2 -107.052102322241225 @@ 4 3 -106.980039867136512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4945 % Double Excitation Contribution (+/-): 0.3512 % / 1.1543 % ||T1||/||T2|| : 8.0885 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 | | 0.533420 | | 2 3 | 2 1 | 97 | | -0.379335 | | 3 2 | 1 1 | 65 | | 0.533422 | | 3 2 | 2 1 | 66 | | -0.379337 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.005203 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005263 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005263 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005203 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006318 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005136 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.005248 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007001 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010556 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016995 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010717 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.018913 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.012034 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011287 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005861 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007622 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006660 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005046 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005597 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008567 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010174 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.013765 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.006098 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.008606 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012134 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014964 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007644 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009295 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006965 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008636 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005928 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005039 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006649 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007969 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007319 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011642 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007917 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013341 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007795 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008072 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005619 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.004919 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.005772 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.005401 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.006258 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.009110 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.010814 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.005256 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.006066 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007220 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008665 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009296 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011086 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.005600 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005597 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008567 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013765 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.008606 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014964 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009295 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008635 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006067 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.007430 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.005029 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005343 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006423 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006649 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007969 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008072 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005619 | | 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | 0.005199 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.005460 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006440 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.004919 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.005772 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.005401 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.006258 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.009110 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.010814 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.005256 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.006066 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007220 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008665 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009296 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011086 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005987 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.005675 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009337 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.006642 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008322 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010652 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.005755 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.004998 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006278 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.005460 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006440 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006318 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005136 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.005248 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005928 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.005039 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007001 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010556 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.016995 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010717 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018913 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012034 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011287 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005987 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009337 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.006642 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010652 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.005755 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.005600 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006067 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007430 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.005029 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005343 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006423 | | 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | 0.005199 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005861 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007621 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006660 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.005046 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006278 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007319 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011642 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007917 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013341 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007795 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010174 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.005675 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.006098 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012134 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008322 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007644 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.006965 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.004998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.004908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4202 % Double Excitation Contribution (+/-): 0.3635 % / 1.2162 % ||T1||/||T2|| : 7.8931 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 | | -0.547096 | | 2 3 | 2 1 | 97 | | 0.373098 | | 3 2 | 1 1 | 65 | | 0.547093 | | 3 2 | 2 1 | 66 | | -0.373096 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.005362 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005362 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005362 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005362 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006477 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005266 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.005375 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008425 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011687 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017884 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011306 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019548 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.012375 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011631 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006031 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007840 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006849 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005184 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005839 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008915 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010760 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014226 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.006451 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.008881 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012756 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015343 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007935 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009502 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007270 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008829 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.005112 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006039 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005148 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006499 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007792 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006210 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008441 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012101 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.008231 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013336 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007689 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008015 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005563 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.005914 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.005524 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.006394 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.009321 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.011065 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.005363 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.006189 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007376 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008859 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009503 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011336 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.005726 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.005839 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008915 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014226 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.008881 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015343 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.009502 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008829 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.005930 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.007264 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005221 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006286 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006499 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007792 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008015 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005564 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006008 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006245 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.005914 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.005524 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.006394 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.009321 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011065 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.005363 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.006189 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007376 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008859 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009503 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011336 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006111 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.005840 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009318 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.006701 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008554 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010491 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.005581 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005093 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006161 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006008 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006245 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.006477 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.005266 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.005375 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006039 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.005148 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008425 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.011687 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017884 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011306 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019548 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.012375 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011631 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006111 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009318 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.006701 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010491 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.005581 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.005726 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.005930 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007264 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005221 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006286 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.006031 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007840 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006849 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | 0.005184 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006161 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006210 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008441 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012101 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008231 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013336 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.007689 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010760 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.005840 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.006451 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012756 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008554 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005112 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.007935 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007270 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.005028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3940 % Double Excitation Contribution (+/-): 0.4068 % / 1.1992 % ||T1||/||T2|| : 7.8272 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 | | 0.434065 | | 2 3 | 2 1 | 97 | | 0.507701 | | 2 3 | 4 1 | 99 | | 0.199306 | | 3 2 | 1 1 | 65 | | 0.433950 | | 3 2 | 2 1 | 66 | | 0.507543 | | 3 2 | 4 1 | 68 | | 0.199252 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.005281 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005708 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009371 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014303 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.008670 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.015562 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010561 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009194 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006047 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005817 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011352 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007787 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010416 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.011644 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.007412 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.006772 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.010493 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.012198 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007144 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008412 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.005705 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.006950 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008885 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.010658 | | 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | 0.005453 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007987 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009581 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016229 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010088 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017936 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.011257 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.010772 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005608 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007308 | | 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006262 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.005557 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.005329 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.007811 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009074 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.005707 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.006849 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007563 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008998 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007789 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011647 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.006774 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.012202 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008415 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.006952 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.005312 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.005120 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.006077 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008524 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010237 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.005174 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.006029 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006964 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008414 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008888 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.010661 | | 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | 0.005455 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.010775 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005610 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007310 | | 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006264 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.005328 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.007809 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009071 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.005705 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.006847 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007561 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008995 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.005975 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006986 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007591 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010703 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013153 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008128 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011433 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014186 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.007043 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.008612 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006626 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008300 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.005715 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.005283 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005710 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009374 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014307 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.008672 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.015566 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010564 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009197 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011355 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006988 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007593 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013157 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008130 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014190 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008615 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.005310 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.005118 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.006075 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.008521 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.010234 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.005172 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.006027 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006961 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008411 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.005968 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.006854 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006049 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005819 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.005977 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008303 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.005717 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007989 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009584 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.016234 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010091 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017942 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011261 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010419 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010706 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.007414 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.005559 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.005970 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.010496 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011437 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.006856 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007146 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007045 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.005706 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.005069 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 : -107.3632205163948328 Iter. 1: Coupled cluster CC3 energy : -107.3746437903442938 Iter. 2: Coupled cluster CC3 energy : -107.3739954015278357 Iter. 3: Coupled cluster CC3 energy : -107.3741096292012145 Iter. 4: Coupled cluster CC3 energy : -107.3741973293586085 Iter. 5: Coupled cluster CC3 energy : -107.3742064828354899 Iter. 6: Coupled cluster CC3 energy : -107.3741974967742152 Iter. 7: Coupled cluster CC3 energy : -107.3741981365624696 Iter. 8: Coupled cluster CC3 energy : -107.3741990069026713 Iter. 9: Coupled cluster CC3 energy : -107.3741987287820479 Iter. 10: Coupled cluster CC3 energy : -107.3741988143235204 Iter. 11: Coupled cluster CC3 energy : -107.3741988347956777 Iter. 12: Coupled cluster CC3 energy : -107.3741988041122113 Iter. 13: Coupled cluster CC3 energy : -107.3741988046295432 CC3 energy converged to within 0.10D-07 is -107.374198804630 Final 2-norm of the CC vector function: 1.58669040D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9908046130 Total RSTAR energy: -107.3632205164 Total CC3 energy: -107.3741988046 +--------------------------------------------+ ! 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= 0.326019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2594323697 7.0595138890 2 0.3085327280 8.3956026027 3 0.3209799436 8.7343085703 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.114766434906457 @@ 1 2 -107.065666076639644 @@ 1 3 -107.053218860982369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6848 % Double Excitation Contribution : 9.3152 % ||T1||/||T2|| : 3.1201 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 | | 0.793270 | | 1 1 | 2 4 | 170 | | 0.352959 | | 1 1 | 3 4 | 171 | | 0.288965 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.075558 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.067597 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.075558 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.067597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.190457 Printed all double excitations greater than 0.061042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6642 % Double Excitation Contribution : 8.3358 % ||T1||/||T2|| : 3.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | -0.526484 | | 2 2 | 2 1 | 226 | | 0.363049 | | 3 3 | 1 1 | 256 | | 0.526484 | | 3 3 | 2 1 | 257 | | -0.363049 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.060461 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.060461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9085 Printed all single excitations greater than 0.191483 Printed all double excitations greater than 0.057744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2283 % Double Excitation Contribution : 9.7717 % ||T1||/||T2|| : 3.0387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.572207 | | 2 2 | 2 1 | 226 | | -0.321120 | | 3 3 | 1 1 | 256 | | 0.572207 | | 3 3 | 2 1 | 257 | | -0.321120 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.063449 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.063449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.189977 Printed all double excitations greater than 0.062519 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= 0.320980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259448 7.059941 2 0.308538 8.395751 3 0.320997 8.734761 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.053202245726396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7064 % Double Excitation Contribution : 9.2936 % ||T1||/||T2|| : 3.1241 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 | | 0.793374 | | 1 1 | 2 4 | 170 | | 0.352982 | | 1 1 | 3 4 | 171 | | 0.288996 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.075412 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.067532 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.075412 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.067532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.190480 Printed all double excitations greater than 0.060971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6780 % Double Excitation Contribution : 8.3220 % ||T1||/||T2|| : 3.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | -0.526560 | | 2 2 | 2 1 | 226 | | 0.363030 | | 3 3 | 1 1 | 256 | | 0.526560 | | 3 3 | 2 1 | 257 | | -0.363030 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.060392 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.060392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9085 Printed all single excitations greater than 0.191497 Printed all double excitations greater than 0.057696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2508 % Double Excitation Contribution : 9.7492 % ||T1||/||T2|| : 3.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.572291 | | 2 2 | 2 1 | 226 | | -0.321134 | | 3 3 | 1 1 | 256 | | 0.572291 | | 3 3 | 2 1 | 257 | | -0.321134 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.063360 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.063360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.190001 Printed all double excitations greater than 0.062448 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= 0.308538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259487 7.061010 2 0.308550 8.396065 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.065649089659019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7589 % Double Excitation Contribution : 9.2411 % ||T1||/||T2|| : 3.1339 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 | | 0.793619 | | 1 1 | 2 4 | 170 | | 0.353075 | | 1 1 | 3 4 | 171 | | 0.289063 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.075056 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.067372 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.075056 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.067372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.190535 Printed all double excitations greater than 0.060798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7111 % Double Excitation Contribution : 8.2889 % ||T1||/||T2|| : 3.3263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | -0.526698 | | 2 2 | 2 1 | 226 | | 0.363055 | | 3 3 | 1 1 | 256 | | 0.526698 | | 3 3 | 2 1 | 257 | | -0.363055 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.060216 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.060216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9087 Printed all single excitations greater than 0.191532 Printed all double excitations greater than 0.057581 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259647 7.065353 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259647 7.065359 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.114551630310004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9538 % Double Excitation Contribution : 9.0462 % ||T1||/||T2|| : 3.1709 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 | | 0.794354 | | 1 1 | 2 4 | 170 | | 0.353716 | | 1 1 | 3 4 | 171 | | 0.289110 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.073707 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066742 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.073707 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.190739 Printed all double excitations greater than 0.060154 -------------------------- 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= 0.307056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2577537486 7.0138362860 2 0.3015287650 8.2050150750 3 0.3062080197 8.3323440733 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.116445055983647 @@ 1 2 -107.072670039622508 @@ 1 3 -107.067990784890839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3499 % Double Excitation Contribution (+/-): 1.3003 % / 2.3498 % ||T1||/||T2|| : 5.1377 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 | | 0.807542 | | 1 1 | 2 4 | 170 | | 0.367681 | | 1 1 | 3 4 | 171 | | 0.296142 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007872 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009737 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008612 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.012233 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008303 | | 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.008096 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007973 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.012115 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.013376 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.018134 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.018281 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.009466 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.029359 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.011675 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.016770 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008683 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021638 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.026975 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011672 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.008137 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.013032 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.009630 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.012141 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | -0.010205 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.008250 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010119 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.019126 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.020297 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.026096 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027934 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.034950 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.038172 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022803 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024652 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029797 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.034276 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.013648 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.016110 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014401 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016500 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008922 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011397 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.008926 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.010470 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.012266 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.014641 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.016741 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.009416 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.010828 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.012924 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.015298 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.009914 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.010308 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.012462 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.013499 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.009125 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.009646 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010978 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.012532 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.008127 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008046 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.019126 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.020297 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.026096 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027934 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.034950 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.038172 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022803 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024652 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029797 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.034276 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.013648 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.016110 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014401 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016500 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008922 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011397 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.008926 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.010470 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.012266 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.014641 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.016741 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.009416 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.010828 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.012924 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.015298 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.009914 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.010308 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.012462 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.013499 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.009125 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.009646 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010978 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.012532 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.008127 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196316 Printed all double excitations greater than 0.007642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3442 % Double Excitation Contribution (+/-): 1.1320 % / 1.5238 % ||T1||/||T2|| : 6.0542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.513787 | | 2 2 | 2 1 | 226 | | -0.380959 | | 2 2 | 3 1 | 227 | | -0.207575 | | 3 3 | 1 1 | 256 | | 0.513787 | | 3 3 | 2 1 | 257 | | -0.380959 | | 3 3 | 3 1 | 258 | | -0.207575 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006941 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.006841 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007102 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007549 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008016 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008643 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.009051 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009051 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.009403 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.006916 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007189 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014088 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.015370 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009633 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010562 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.007319 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.007813 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006549 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009457 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010710 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007244 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008057 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011069 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.012607 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008290 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009306 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006941 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.006841 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.007102 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007549 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008016 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.008643 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.009051 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.009051 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.009403 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.006916 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007189 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.014088 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.015370 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009633 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010562 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.007319 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007813 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006549 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009457 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010710 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007244 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008057 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011069 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.012607 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008290 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009306 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008687 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.021448 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012989 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023217 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.013588 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012638 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007871 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012197 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007464 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016186 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008920 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009231 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006689 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.022580 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023126 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007883 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.024543 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.019083 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.015631 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.011353 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018597 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019425 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009348 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.010855 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008736 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009953 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023126 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007883 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022014 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.019168 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.010730 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.013900 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.006525 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013856 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013443 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006871 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006654 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007264 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.024543 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.019083 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.019168 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.010730 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.013483 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008598 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007304 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.015631 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.011353 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.013900 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.006525 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008598 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.008060 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018597 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019425 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013856 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013443 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007304 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.009348 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010855 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.006871 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008736 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009953 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006654 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007264 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008687 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.021448 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012989 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023217 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.013588 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012638 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007871 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.012197 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007464 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016186 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.008920 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009231 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.006519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1774 % Double Excitation Contribution (+/-): 0.6988 % / 2.1238 % ||T1||/||T2|| : 5.8675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.531442 | | 2 2 | 2 1 | 226 | | -0.377024 | | 3 3 | 1 1 | 256 | | -0.531442 | | 3 3 | 2 1 | 257 | | 0.377024 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007326 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.006953 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007435 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007774 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008342 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008777 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.009734 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009131 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.009912 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007385 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014386 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016116 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009278 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010704 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.007400 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.008192 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009664 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011189 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007005 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008128 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011305 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013152 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008006 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009359 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007326 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.006953 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.007435 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007774 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.008342 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.008777 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009734 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.009131 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.009912 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.007385 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.014386 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.016116 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.009278 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.010704 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.007400 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.008192 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009664 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011189 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007005 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008128 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011305 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013152 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008006 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009359 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009404 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.022829 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.013765 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024359 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.014172 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013186 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008191 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012664 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007667 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016427 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008937 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009284 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.024755 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008016 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.025252 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.018838 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.027249 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.011055 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.017488 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018184 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021735 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009680 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.011350 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008827 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010703 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008016 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.025252 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023512 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.010265 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.020549 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.014903 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.012238 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.015517 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006856 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007770 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.018838 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.027249 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.010265 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.020549 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.013767 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.009015 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007586 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011055 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.017488 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.014903 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.009015 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.008394 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018184 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.021735 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012238 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.015517 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007586 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.009680 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.011350 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.006856 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008827 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010703 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007770 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009404 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.022829 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.013765 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.024359 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.014172 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013186 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008191 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012664 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007667 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016427 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.008937 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.006720 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= 0.306208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257743 7.013545 2 0.301521 8.204795 3 0.306200 8.332121 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.067998969145876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3499 % Double Excitation Contribution (+/-): 1.3003 % / 2.3498 % ||T1||/||T2|| : 5.1377 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 | | 0.807542 | | 1 1 | 2 4 | 170 | | 0.367681 | | 1 1 | 3 4 | 171 | | 0.296142 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007872 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009737 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008612 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.012233 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008303 | | 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.008096 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007973 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.012115 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.013376 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.018134 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.018281 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.009466 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.029359 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.011675 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.016770 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008683 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021638 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.026975 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011672 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.008137 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.013032 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.009630 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.012141 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | -0.010205 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.008250 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010119 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.019126 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.020297 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.026096 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027934 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.034950 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.038172 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022803 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024652 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029797 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.034276 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.013648 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.016110 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014401 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016500 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008922 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011397 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.008926 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.010470 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.012266 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.014641 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.016741 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.009416 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.010828 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.012924 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.015298 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.009914 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.010308 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.012462 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.013499 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.009125 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.009646 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010978 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.012532 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.008127 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008046 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.019126 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.020297 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.026096 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027934 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.034950 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.038172 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022803 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024652 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029797 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.034276 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.013648 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.016110 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014401 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016500 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008922 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011397 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.008926 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.010470 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.012266 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.014641 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.016741 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.009416 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.010828 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.012924 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.015298 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.009914 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.010308 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.012462 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.013499 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.009125 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.009646 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010978 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.012532 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.008127 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196316 Printed all double excitations greater than 0.007642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3442 % Double Excitation Contribution (+/-): 1.1320 % / 1.5238 % ||T1||/||T2|| : 6.0542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.513787 | | 2 2 | 2 1 | 226 | | -0.380959 | | 2 2 | 3 1 | 227 | | -0.207575 | | 3 3 | 1 1 | 256 | | 0.513787 | | 3 3 | 2 1 | 257 | | -0.380959 | | 3 3 | 3 1 | 258 | | -0.207575 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006941 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.006841 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007101 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007549 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008016 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008643 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.009051 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009051 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.009403 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.006916 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007189 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014088 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.015370 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009633 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010562 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.007319 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.007813 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006549 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009457 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010710 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007244 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008057 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011069 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.012607 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008290 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009306 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006941 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.006841 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.007101 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007549 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008016 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.008643 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.009051 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.009051 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.009403 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.006916 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007189 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.014088 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.015370 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009633 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010562 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.007319 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007813 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006549 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009457 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010710 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007244 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008057 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011069 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.012607 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008290 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009306 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008687 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.021448 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012989 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023217 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.013588 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012638 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007871 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012197 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007464 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016186 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008920 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009231 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006689 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.022580 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023126 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007883 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.024543 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.019083 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.015631 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.011353 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018597 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019425 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009348 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.010855 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008736 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009953 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023126 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007883 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022014 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.019168 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.010730 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.013900 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.006525 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013856 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013443 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006871 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006654 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007264 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.024543 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.019083 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.019168 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.010730 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.013483 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008598 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007304 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.015631 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.011353 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.013900 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.006525 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008598 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.008060 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018597 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019425 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013856 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013443 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007304 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.009348 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010855 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.006871 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008736 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009953 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006654 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007264 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008687 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.021448 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012989 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023217 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.013588 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012638 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007871 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.012197 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007464 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016186 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.008920 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009231 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.006519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1774 % Double Excitation Contribution (+/-): 0.6988 % / 2.1238 % ||T1||/||T2|| : 5.8675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.531442 | | 2 2 | 2 1 | 226 | | -0.377024 | | 3 3 | 1 1 | 256 | | -0.531442 | | 3 3 | 2 1 | 257 | | 0.377024 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007326 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.006953 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007435 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007774 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008342 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008777 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.009734 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009131 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.009912 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007385 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014386 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016116 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009278 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010704 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.007400 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.008192 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009664 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011189 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007005 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008128 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011305 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013152 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008006 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009359 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007326 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.006953 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.007435 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007774 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.008342 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.008777 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009734 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.009131 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.009912 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.007385 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.014386 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.016116 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.009278 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.010704 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.007400 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.008192 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009664 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011189 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007005 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008128 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011305 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013152 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008006 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009359 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009404 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.022829 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.013765 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024359 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.014172 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013186 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008191 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012664 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007667 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016427 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008937 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009284 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.024755 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008016 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.025252 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.018838 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.027249 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.011055 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.017488 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018184 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021735 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009680 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.011350 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008827 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010703 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008016 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.025252 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023512 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.010265 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.020549 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.014903 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.012238 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.015517 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006856 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007770 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.018838 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.027249 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.010265 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.020549 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.013767 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.009015 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007586 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011055 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.017488 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.014903 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.009015 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.008394 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018184 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.021735 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012238 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.015517 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007586 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.009680 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.011350 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.006856 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008827 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010703 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007770 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009404 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.022829 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.013765 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.024359 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.014172 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013186 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008191 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012664 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007667 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016427 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.008937 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.006720 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= 0.301521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257781 7.014567 2 0.301534 8.205146 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.072665212166669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3604 % Double Excitation Contribution (+/-): 1.2960 % / 2.3436 % ||T1||/||T2|| : 5.1455 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 | | 0.807605 | | 1 1 | 2 4 | 170 | | 0.367667 | | 1 1 | 3 4 | 171 | | 0.296148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007866 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009728 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008606 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.012225 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008298 | | 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.008093 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007971 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.012083 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.013349 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.018096 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.018251 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.009449 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.029324 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.011661 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.016754 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008677 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021622 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.026962 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011674 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.008124 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.013016 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.009623 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.012136 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | -0.010194 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.008244 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010115 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.019071 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.020240 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.026029 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027865 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.034875 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.038094 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022757 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024606 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029761 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.034237 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.013639 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.016098 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014392 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016491 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008920 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011395 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.008904 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.010445 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.012239 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.014612 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.016710 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.009398 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.010809 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.012909 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.015281 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.009891 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.010285 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.012439 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.013475 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.009107 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.009629 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010965 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.012519 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.008116 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008039 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.019071 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.020240 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.026029 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027865 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.034875 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.038094 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022757 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024606 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029761 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.034237 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.013639 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.016098 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014392 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016491 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008920 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011395 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.008904 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.010445 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.012239 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.014612 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.016710 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.009398 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.010809 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.012909 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.015281 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.009891 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.010285 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.012439 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.013475 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.009107 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.009629 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010965 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.012519 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.008116 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.007631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3495 % Double Excitation Contribution (+/-): 1.1292 % / 1.5213 % ||T1||/||T2|| : 6.0604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.513819 | | 2 2 | 2 1 | 226 | | -0.380960 | | 2 2 | 3 1 | 227 | | -0.207566 | | 3 3 | 1 1 | 256 | | 0.513819 | | 3 3 | 2 1 | 257 | | -0.380960 | | 3 3 | 3 1 | 258 | | -0.207566 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006938 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.006826 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007088 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007534 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008002 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008626 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.009034 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009036 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.009390 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.006908 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007181 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014069 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.015352 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009623 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010552 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.007312 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.007806 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006545 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009450 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010702 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007239 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008053 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011063 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.012601 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008287 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009303 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006938 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.006826 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.007088 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007534 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008002 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.008626 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.009034 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.009036 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.009390 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.006908 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007181 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.014069 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.015352 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009623 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010552 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.007312 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007806 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006545 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009450 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010702 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007239 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008053 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011063 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.012601 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008287 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009303 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008671 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.021412 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012971 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023199 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.013582 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012634 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007870 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012180 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007456 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016175 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008917 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009228 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006685 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.022526 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023079 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007866 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.024500 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.019048 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.015608 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.011336 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018580 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019407 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009341 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.010849 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008732 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009949 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023079 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007866 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021976 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.019142 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.010713 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.013882 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.006517 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013845 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013433 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006869 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006652 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007261 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.024500 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.019048 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.019142 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.010713 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.013471 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008590 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007301 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.015608 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.011336 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.013882 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.006517 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008590 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.008051 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018580 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019407 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013845 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013433 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007301 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.009341 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010849 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.006869 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008732 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009949 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006652 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007261 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008671 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.021412 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012971 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023199 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.013582 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012634 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007870 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.012180 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007456 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016175 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.008917 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009228 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197332 Printed all double excitations greater than 0.006512 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257891 7.017572 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257892 7.017608 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.116306433852415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4430 % Double Excitation Contribution (+/-): 1.2584 % / 2.2986 % ||T1||/||T2|| : 5.2071 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 | | 0.807854 | | 1 1 | 2 4 | 170 | | 0.367903 | | 1 1 | 3 4 | 171 | | 0.296149 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007848 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009681 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008575 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.012201 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008288 | | 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.008107 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007980 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.011903 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.013159 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.017865 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.018061 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.009358 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.029080 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.011586 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.016663 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008649 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021539 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.026911 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011707 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.008047 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.012918 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.009589 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.012116 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | -0.010109 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.008212 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010091 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.018568 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.019792 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025424 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027327 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.034219 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.037478 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022357 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024249 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029454 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.033943 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.013592 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.016053 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014322 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016428 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008916 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011391 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.008718 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.010196 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.012018 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.014346 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.016463 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.009235 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.010664 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.012786 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.015164 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.009678 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.010102 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.012206 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.013256 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.008966 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.009508 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010852 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.012410 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007997 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007982 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.018568 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.019792 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025424 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027327 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.034219 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.037478 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022357 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024249 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029454 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.033943 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.013592 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.016053 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014322 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016428 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008916 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011391 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.008718 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.010196 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.012018 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.014346 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.016463 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.009235 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.010664 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.012786 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.015164 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.009678 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.010102 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.012206 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.013256 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.008966 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.009508 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010852 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.012410 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007997 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196411 Printed all double excitations greater than 0.007544 ******************************************************************************* -------------------------- 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= 0.329901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2461053416 6.6968670074 2 0.3234152048 8.8005753978 3 0.3279637502 8.9243476143 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.128093462993490 @@ 2 2 -107.050783599804220 @@ 2 3 -107.046235054405372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7945 % Double Excitation Contribution : 9.2055 % ||T1||/||T2|| : 3.1406 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 | | 0.794821 | | 1 2 | 2 1 | 126 | | 0.355668 | | 1 2 | 3 1 | 127 | | 0.279881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.082950 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.077336 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.073912 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.065323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.190572 Printed all double excitations greater than 0.060681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3232 % Double Excitation Contribution : 8.6768 % ||T1||/||T2|| : 3.2442 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 | | -0.736024 | | 2 1 | 2 4 | 95 | | 0.518973 | | 2 1 | 3 4 | 96 | | 0.231436 | | 2 1 | 4 4 | 97 | | 0.192552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.068244 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060866 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.069291 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.061788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191126 Printed all double excitations greater than 0.058913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4044 % Double Excitation Contribution : 8.5956 % ||T1||/||T2|| : 3.2610 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 | | -0.204155 | | 1 2 | 2 1 | 126 | | 0.652845 | | 1 2 | 3 1 | 127 | | -0.480498 | | 1 2 | 4 1 | 128 | | 0.331163 | | 1 2 | 7 1 | 131 | | 0.283263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.068101 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.061869 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.058760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.191211 Printed all double excitations greater than 0.058636 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= 0.327964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246112 6.697035 2 0.323420 8.800704 3 0.327968 8.924455 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.046231102082004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8017 % Double Excitation Contribution : 9.1983 % ||T1||/||T2|| : 3.1419 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 | | 0.794849 | | 1 2 | 2 1 | 126 | | 0.355696 | | 1 2 | 3 1 | 127 | | 0.279887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.082905 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.077314 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.073867 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.065301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.190580 Printed all double excitations greater than 0.060657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3298 % Double Excitation Contribution : 8.6702 % ||T1||/||T2|| : 3.2456 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 | | -0.736076 | | 2 1 | 2 4 | 95 | | 0.518971 | | 2 1 | 3 4 | 96 | | 0.231443 | | 2 1 | 4 4 | 97 | | 0.192544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.068205 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060847 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.069252 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.061768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191133 Printed all double excitations greater than 0.058890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4105 % Double Excitation Contribution : 8.5895 % ||T1||/||T2|| : 3.2622 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 | | -0.204174 | | 1 2 | 2 1 | 126 | | 0.652861 | | 1 2 | 3 1 | 127 | | -0.480516 | | 1 2 | 4 1 | 128 | | 0.331168 | | 1 2 | 7 1 | 131 | | 0.283277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.068066 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.061852 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.058726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.191218 Printed all double excitations greater than 0.058616 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= 0.323420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246118 6.697215 2 0.323426 8.800859 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.050773186658603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8187 % Double Excitation Contribution : 9.1813 % ||T1||/||T2|| : 3.1451 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 | | 0.794921 | | 1 2 | 2 1 | 126 | | 0.355729 | | 1 2 | 3 1 | 127 | | 0.279924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.082797 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.077264 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.073740 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.065246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3450 % Double Excitation Contribution : 8.6550 % ||T1||/||T2|| : 3.2487 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 | | -0.736164 | | 2 1 | 2 4 | 95 | | 0.518976 | | 2 1 | 3 4 | 96 | | 0.231478 | | 2 1 | 4 4 | 97 | | 0.192547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.068095 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060799 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.069145 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.061721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.191149 Printed all double excitations greater than 0.058839 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246271 6.701361 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246271 6.701364 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.127928189134664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0859 % Double Excitation Contribution : 8.9141 % ||T1||/||T2|| : 3.1966 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 | | 0.796146 | | 1 2 | 2 1 | 126 | | 0.356256 | | 1 2 | 3 1 | 127 | | 0.280229 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.081123 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076474 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.071813 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.190878 Printed all double excitations greater than 0.059713 ******************************************************************************* -------------------------- 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= 0.326259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2445828227 6.6554371603 2 0.3217342351 8.7548338852 3 0.3249662868 8.8427824843 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.129615981906241 @@ 2 2 -107.052464569513972 @@ 2 3 -107.049232517871729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6880 % Double Excitation Contribution (+/-): 0.9650 % / 2.3470 % ||T1||/||T2|| : 5.4030 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 | | 0.809873 | | 1 2 | 2 1 | 126 | | 0.377495 | | 1 2 | 3 1 | 127 | | 0.281553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.041395 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038931 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.037604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7976 % Double Excitation Contribution (+/-): 1.0098 % / 2.1927 % ||T1||/||T2|| : 5.4978 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 | | -0.746473 | | 2 1 | 2 4 | 95 | | 0.540332 | | 2 1 | 3 4 | 96 | | 0.248280 | | 2 1 | 4 4 | 97 | | 0.209140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009033 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007771 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011378 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007308 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007303 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007433 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007735 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011582 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013799 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.016395 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.016043 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008579 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.027361 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010816 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014052 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.017199 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.018077 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023173 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024505 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.031867 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.034511 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019631 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.021100 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026887 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030828 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.013556 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015686 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012796 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.014680 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007804 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010042 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008112 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009362 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010585 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011749 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.018703 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.011131 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014168 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017654 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007853 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011216 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016601 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.015857 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.023031 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.009081 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015614 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.018442 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021890 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.008228 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.009620 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009396 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010806 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007760 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011684 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012417 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016279 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017323 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.021386 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.023437 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.014629 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015681 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018896 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021753 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008117 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.009742 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009356 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010695 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007607 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007883 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007330 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007633 | | 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | -0.007550 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007632 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008984 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019383 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024420 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010389 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.017300 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.011526 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.023977 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.027799 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.034316 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.015939 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.020968 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026602 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030973 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.013688 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.015695 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.012828 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.014745 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007920 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.008430 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008660 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008046 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010147 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.008102 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.009239 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007314 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.007158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9324 % Double Excitation Contribution (+/-): 0.8884 % / 2.1792 % ||T1||/||T2|| : 5.6213 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 | | -0.242785 | | 1 2 | 2 1 | 126 | | 0.650033 | | 1 2 | 3 1 | 127 | | -0.479123 | | 1 2 | 4 1 | 128 | | 0.355083 | | 1 2 | 7 1 | 131 | | 0.315531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.009478 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.013678 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.008686 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.012279 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | -0.008755 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.008966 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.012084 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.011694 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.007634 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.008038 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.009569 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.010147 | | 2 1 1 1 | 1 16 1 4 | 1 184 | (-) 35869 | -0.007378 | | 2 1 1 1 | 7 16 1 4 | 7 184 | (-) 35875 | 0.009099 | | 2 1 1 1 | 23 16 2 4 | 54 184 | (-) 35922 | -0.008393 | | 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | -0.010196 | | 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.013362 | | 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.010901 | | 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.020307 | | 2 1 1 1 | 1 16 3 4 | 63 184 | (-) 35931 | -0.007825 | | 2 1 1 1 | 2 16 3 4 | 64 184 | (-) 35932 | -0.008186 | | 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | -0.009212 | | 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.013076 | | 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | 0.015811 | | 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.015595 | | 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.021726 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.031671 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.019217 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.029791 | | 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.018668 | | 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.015854 | | 2 1 1 1 | 26 16 4 4 | 119 184 | (-) 35987 | -0.007745 | | 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | 0.009322 | | 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.008616 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.012213 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016756 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.024605 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.015007 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.022717 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.013408 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.012038 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.007094 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.010929 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.011386 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.014476 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015362 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.020551 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.021937 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.012060 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.013177 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.016958 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.019045 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | -0.009433 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | 0.010957 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.008038 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009500 | | 2 1 1 1 | 5 19 2 4 | 36 187 | (+) 36492 | -0.007397 | | 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.009159 | | 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | 0.010172 | | 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | -0.007369 | | 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.008670 | | 2 1 1 1 | 29 19 3 4 | 91 187 | (-) 36547 | 0.008053 | | 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | -0.011868 | | 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.015959 | | 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | -0.011093 | | 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.015991 | | 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | -0.008805 | | 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | 0.008759 | | 2 1 1 1 | 29 19 4 4 | 122 187 | (-) 36578 | 0.007951 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | 0.010043 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | -0.010886 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.012214 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.015388 | | 2 1 1 1 | 20 22 1 4 | 20 190 | (+) 37064 | -0.009487 | | 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.011746 | | 2 1 1 1 | 19 23 4 4 | 112 191 | (+) 37352 | 0.007803 | | 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.009166 | | 2 1 1 1 | 1 24 1 4 | 1 192 | (-) 37437 | -0.007648 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | 0.008710 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | -0.012529 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | 0.008203 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.010847 | | 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.008183 | | 2 1 1 1 | 4 25 1 4 | 4 193 | (+) 37636 | 0.009687 | | 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | -0.009059 | | 2 1 1 1 | 15 29 3 4 | 77 197 | (+) 38493 | -0.007092 | | 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.017887 | | 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | -0.013453 | | 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | 0.008706 | | 2 1 1 1 | 21 29 3 4 | 83 197 | (+) 38499 | 0.007144 | | 2 1 1 1 | 6 32 1 4 | 6 200 | (+) 39010 | 0.007206 | | 2 1 1 1 | 15 35 2 4 | 46 203 | (+) 39638 | -0.007773 | | 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | 0.013482 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.010346 | | 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.007359 | | 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.007693 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.013421 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.014909 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.018192 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.019686 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | 0.025510 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.029397 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.014742 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.016457 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | 0.021689 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | -0.025448 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.013360 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.015597 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.010308 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.012589 | | 1 1 2 1 | 28 16 1 4 | 152 184 | (-) 36020 | 0.007240 | | 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | 0.007530 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.009420 | | 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | -0.008969 | | 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | -0.014988 | | 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.007168 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010228 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.011981 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | 0.008941 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | -0.009757 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.011538 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.014045 | | 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | -0.007128 | | 1 1 2 1 | 7 19 1 4 | 131 187 | (-) 36587 | 0.007100 | | 1 1 2 1 | 2 23 1 4 | 126 191 | (-) 37366 | 0.007030 | | 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | -0.008876 | | 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | -0.012357 | | 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.007772 | | 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.012411 | | 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.009152 | | 1 1 2 1 | 28 33 1 4 | 152 201 | (+) 39352 | -0.007089 | | 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.011144 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.007006 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= 0.324966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244568 6.655035 2 0.321720 8.754447 3 0.324970 8.842876 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.049229083357702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6880 % Double Excitation Contribution (+/-): 0.9650 % / 2.3470 % ||T1||/||T2|| : 5.4031 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 | | 0.809872 | | 1 2 | 2 1 | 126 | | 0.377495 | | 1 2 | 3 1 | 127 | | 0.281553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.041394 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038931 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.037604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7976 % Double Excitation Contribution (+/-): 1.0097 % / 2.1927 % ||T1||/||T2|| : 5.4978 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 | | -0.746499 | | 2 1 | 2 4 | 95 | | 0.540344 | | 2 1 | 3 4 | 96 | | 0.248294 | | 2 1 | 4 4 | 97 | | 0.209139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009034 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007771 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011379 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007308 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007303 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007433 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007735 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011583 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013799 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.016395 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.016044 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008579 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.027362 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010816 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014053 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.017199 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.018078 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023174 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024506 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.031868 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.034512 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019632 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.021101 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026888 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030830 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.013556 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015687 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012797 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.014681 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007804 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010042 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008112 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009362 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010585 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011750 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.018704 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.011131 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014168 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017654 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007854 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011217 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016602 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.015856 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.023032 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.009082 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015614 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.018442 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021891 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.008228 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.009620 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009396 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010807 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007761 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011685 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012417 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016279 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017323 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.021386 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.023438 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.014629 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015682 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018897 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021753 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008117 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.009742 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009356 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010695 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007607 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007883 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007330 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007634 | | 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | -0.007550 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007632 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008984 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019383 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024421 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010389 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.017301 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.011527 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.023978 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.027800 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.034318 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.015941 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.020969 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026603 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030975 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.013687 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.015695 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.012829 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.014745 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007920 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.008430 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008660 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008047 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010147 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.008103 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.009239 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007315 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.007158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9341 % Double Excitation Contribution (+/-): 0.8878 % / 2.1781 % ||T1||/||T2|| : 5.6229 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 | | -0.242803 | | 1 2 | 2 1 | 126 | | 0.650043 | | 1 2 | 3 1 | 127 | | -0.479128 | | 1 2 | 4 1 | 128 | | 0.355076 | | 1 2 | 7 1 | 131 | | 0.315529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.009473 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.013669 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.008683 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.012279 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | -0.008749 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.008961 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.012076 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.011688 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.007629 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.008035 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.009565 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.010145 | | 2 1 1 1 | 1 16 1 4 | 1 184 | (-) 35869 | -0.007377 | | 2 1 1 1 | 7 16 1 4 | 7 184 | (-) 35875 | 0.009099 | | 2 1 1 1 | 23 16 2 4 | 54 184 | (-) 35922 | -0.008388 | | 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | -0.010190 | | 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.013355 | | 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.010896 | | 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.020300 | | 2 1 1 1 | 1 16 3 4 | 63 184 | (-) 35931 | -0.007822 | | 2 1 1 1 | 2 16 3 4 | 64 184 | (-) 35932 | -0.008184 | | 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | -0.009211 | | 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.013073 | | 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | 0.015809 | | 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.015589 | | 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.021714 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.031656 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.019210 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.029787 | | 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.018666 | | 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.015853 | | 2 1 1 1 | 26 16 4 4 | 119 184 | (-) 35987 | -0.007744 | | 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | 0.009322 | | 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.008614 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.012208 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016750 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.024596 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.015003 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.022714 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.013408 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.012038 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.007095 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.010923 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.011380 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.014468 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015354 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.020540 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.021928 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.012055 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.013172 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.016953 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.019042 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | -0.009431 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | 0.010956 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.008037 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009501 | | 2 1 1 1 | 5 19 2 4 | 36 187 | (+) 36492 | -0.007392 | | 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.009153 | | 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | 0.010170 | | 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | -0.007369 | | 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.008670 | | 2 1 1 1 | 29 19 3 4 | 91 187 | (-) 36547 | 0.008047 | | 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | -0.011866 | | 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.015953 | | 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | -0.011089 | | 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.015990 | | 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | -0.008804 | | 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | 0.008759 | | 2 1 1 1 | 29 19 4 4 | 122 187 | (-) 36578 | 0.007946 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | 0.010038 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | -0.010881 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.012210 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.015382 | | 2 1 1 1 | 20 22 1 4 | 20 190 | (+) 37064 | -0.009482 | | 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.011737 | | 2 1 1 1 | 19 23 4 4 | 112 191 | (+) 37352 | 0.007802 | | 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.009165 | | 2 1 1 1 | 1 24 1 4 | 1 192 | (-) 37437 | -0.007644 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | 0.008708 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | -0.012526 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | 0.008200 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.010846 | | 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.008182 | | 2 1 1 1 | 4 25 1 4 | 4 193 | (+) 37636 | 0.009682 | | 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | -0.009055 | | 2 1 1 1 | 15 29 3 4 | 77 197 | (+) 38493 | -0.007091 | | 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.017879 | | 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | -0.013449 | | 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | 0.008704 | | 2 1 1 1 | 21 29 3 4 | 83 197 | (+) 38499 | 0.007144 | | 2 1 1 1 | 6 32 1 4 | 6 200 | (+) 39010 | 0.007206 | | 2 1 1 1 | 15 35 2 4 | 46 203 | (+) 39638 | -0.007772 | | 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | 0.013480 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.010345 | | 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.007359 | | 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.007690 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.013412 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.014899 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.018183 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.019676 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | 0.025496 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.029383 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.014738 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.016451 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | 0.021684 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | -0.025443 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.013358 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.015595 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.010309 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.012589 | | 1 1 2 1 | 28 16 1 4 | 152 184 | (-) 36020 | 0.007241 | | 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | 0.007527 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.009416 | | 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | -0.008965 | | 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | -0.014983 | | 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.007167 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.010226 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.011980 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | 0.008938 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | -0.009754 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.011536 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.014043 | | 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | -0.007128 | | 1 1 2 1 | 7 19 1 4 | 131 187 | (-) 36587 | 0.007100 | | 1 1 2 1 | 2 23 1 4 | 126 191 | (-) 37366 | 0.007030 | | 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | -0.008874 | | 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | -0.012356 | | 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.007771 | | 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.012409 | | 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.009151 | | 1 1 2 1 | 28 33 1 4 | 152 201 | (+) 39352 | -0.007087 | | 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.011141 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.008787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.007004 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= 0.321720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244599 6.655885 2 0.321749 8.755247 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.052449389916703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6949 % Double Excitation Contribution (+/-): 0.9627 % / 2.3424 % ||T1||/||T2|| : 5.4089 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 | | 0.809912 | | 1 2 | 2 1 | 126 | | 0.377511 | | 1 2 | 3 1 | 127 | | 0.281559 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.041339 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038902 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.037545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.036360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8039 % Double Excitation Contribution (+/-): 1.0074 % / 2.1886 % ||T1||/||T2|| : 5.5035 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 | | -0.746551 | | 2 1 | 2 4 | 95 | | 0.540352 | | 2 1 | 3 4 | 96 | | 0.248280 | | 2 1 | 4 4 | 97 | | 0.209115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009027 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007767 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011374 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007306 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007302 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007432 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007720 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011565 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013777 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.016370 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.016024 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008570 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.027336 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010806 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014043 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.017161 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.018040 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023130 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024461 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.031813 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.034458 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019604 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.021073 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026863 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030805 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.013548 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015679 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012792 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.014676 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007804 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010041 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008100 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009350 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010573 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011739 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.018689 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.011124 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014161 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017650 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007853 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011196 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016575 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.015831 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.023002 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.009070 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015596 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.018427 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021875 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.008225 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.009617 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009392 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010803 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007760 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011663 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012396 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016252 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017297 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.021356 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.023408 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.014610 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015664 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018881 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021738 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008113 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.009739 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009352 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010692 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007607 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007881 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007330 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007629 | | 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | -0.007545 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007627 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008981 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019372 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024412 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010388 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.017264 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.011504 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.023934 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.027750 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.034264 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.015918 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.020941 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026578 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030949 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.013680 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.015688 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.012824 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.014740 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007917 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.008425 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008657 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008047 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010146 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.008096 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.009233 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007311 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196778 Printed all double excitations greater than 0.007151 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244696 6.658509 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.129503089825761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8073 % Double Excitation Contribution (+/-): 0.9232 % / 2.2695 % ||T1||/||T2|| : 5.5065 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 | | 0.810222 | | 1 2 | 2 1 | 126 | | 0.377972 | | 1 2 | 3 1 | 127 | | 0.281471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.040443 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038461 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.036541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035736 ******************************************************************************* -------------------------- 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= 0.329901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2461053416 6.6968670074 2 0.3234152048 8.8005753978 3 0.3279637502 8.9243476143 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.128093462993490 @@ 3 2 -107.050783599804220 @@ 3 3 -107.046235054405372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7945 % Double Excitation Contribution : 9.2055 % ||T1||/||T2|| : 3.1406 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 | | 0.794821 | | 1 3 | 2 1 | 142 | | 0.355668 | | 1 3 | 3 1 | 143 | | 0.279881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.073912 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.065323 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.082950 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.077336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.190572 Printed all double excitations greater than 0.060681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3232 % Double Excitation Contribution : 8.6768 % ||T1||/||T2|| : 3.2442 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 | | -0.736024 | | 3 1 | 2 4 | 95 | | 0.518973 | | 3 1 | 3 4 | 96 | | 0.231436 | | 3 1 | 4 4 | 97 | | 0.192552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.069291 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061788 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.068244 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.060866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191126 Printed all double excitations greater than 0.058913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4044 % Double Excitation Contribution : 8.5956 % ||T1||/||T2|| : 3.2610 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 | | -0.204155 | | 1 3 | 2 1 | 142 | | 0.652845 | | 1 3 | 3 1 | 143 | | -0.480498 | | 1 3 | 4 1 | 144 | | 0.331163 | | 1 3 | 7 1 | 147 | | 0.283263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.068101 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.061869 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.058760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.191211 Printed all double excitations greater than 0.058636 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= 0.327964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246112 6.697035 2 0.323420 8.800704 3 0.327968 8.924455 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.046231102082004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8017 % Double Excitation Contribution : 9.1983 % ||T1||/||T2|| : 3.1419 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 | | 0.794849 | | 1 3 | 2 1 | 142 | | 0.355696 | | 1 3 | 3 1 | 143 | | 0.279887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.073867 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.065301 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.082905 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.077314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.190580 Printed all double excitations greater than 0.060657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3298 % Double Excitation Contribution : 8.6702 % ||T1||/||T2|| : 3.2456 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 | | -0.736076 | | 3 1 | 2 4 | 95 | | 0.518971 | | 3 1 | 3 4 | 96 | | 0.231443 | | 3 1 | 4 4 | 97 | | 0.192544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.069252 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061768 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.068205 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.060847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191133 Printed all double excitations greater than 0.058890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4105 % Double Excitation Contribution : 8.5895 % ||T1||/||T2|| : 3.2622 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 | | -0.204174 | | 1 3 | 2 1 | 142 | | 0.652861 | | 1 3 | 3 1 | 143 | | -0.480516 | | 1 3 | 4 1 | 144 | | 0.331168 | | 1 3 | 7 1 | 147 | | 0.283277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.068066 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.061852 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.058726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.191218 Printed all double excitations greater than 0.058616 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= 0.323420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246118 6.697215 2 0.323426 8.800859 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.050773186658589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8187 % Double Excitation Contribution : 9.1813 % ||T1||/||T2|| : 3.1451 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 | | 0.794921 | | 1 3 | 2 1 | 142 | | 0.355729 | | 1 3 | 3 1 | 143 | | 0.279924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.073740 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.065246 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.082797 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.077264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3450 % Double Excitation Contribution : 8.6550 % ||T1||/||T2|| : 3.2487 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 | | -0.736164 | | 3 1 | 2 4 | 95 | | 0.518976 | | 3 1 | 3 4 | 96 | | 0.231478 | | 3 1 | 4 4 | 97 | | 0.192547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.069145 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061721 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.068095 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.060799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.191149 Printed all double excitations greater than 0.058839 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246271 6.701361 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246271 6.701364 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.127928189134664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0859 % Double Excitation Contribution : 8.9141 % ||T1||/||T2|| : 3.1966 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 | | 0.796146 | | 1 3 | 2 1 | 142 | | 0.356256 | | 1 3 | 3 1 | 143 | | 0.280229 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.071813 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064352 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.081123 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.190878 Printed all double excitations greater than 0.059713 ******************************************************************************* -------------------------- 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= 0.326259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2445828227 6.6554371603 2 0.3217342351 8.7548338852 3 0.3249662868 8.8427824843 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.129615981906241 @@ 3 2 -107.052464569513958 @@ 3 3 -107.049232517871729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6880 % Double Excitation Contribution (+/-): 0.9650 % / 2.3470 % ||T1||/||T2|| : 5.4030 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 | | 0.809873 | | 1 3 | 2 1 | 142 | | 0.377495 | | 1 3 | 3 1 | 143 | | 0.281553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.037604 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.041395 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7976 % Double Excitation Contribution (+/-): 1.0098 % / 2.1927 % ||T1||/||T2|| : 5.4978 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 | | -0.746473 | | 3 1 | 2 4 | 95 | | 0.540332 | | 3 1 | 3 4 | 96 | | 0.248280 | | 3 1 | 4 4 | 97 | | 0.209140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009033 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007771 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011378 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007308 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007303 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007433 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007735 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011582 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013799 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.016395 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.016043 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008579 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.027361 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010816 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014052 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017300 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011526 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.023977 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.027799 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.034316 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.015939 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.020968 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026602 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030973 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.013688 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015695 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012828 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.014745 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008046 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010147 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008112 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009362 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010585 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011749 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.018703 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.011131 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014168 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017654 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007853 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012417 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017323 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.023437 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015681 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021753 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.009742 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010695 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007607 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011216 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016601 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.015857 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.023031 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.009081 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015614 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018442 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021890 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008228 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.009620 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009396 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010806 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007760 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007883 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007330 | | 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | -0.007550 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007632 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007633 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008984 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019383 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024420 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010389 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.018077 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024505 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.034511 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.021100 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030828 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.015686 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.014680 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010042 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007920 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.009239 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008686 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.008430 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008660 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.017199 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023173 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.031867 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.019631 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026887 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.013556 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.012796 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007804 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.008102 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007314 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011684 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016279 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.021386 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.014629 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018896 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.008117 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.007158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9324 % Double Excitation Contribution (+/-): 0.8884 % / 2.1792 % ||T1||/||T2|| : 5.6213 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 | | -0.242785 | | 1 3 | 2 1 | 142 | | 0.650033 | | 1 3 | 3 1 | 143 | | -0.479123 | | 1 3 | 4 1 | 144 | | 0.355083 | | 1 3 | 7 1 | 147 | | 0.315531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.007693 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.008966 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.011694 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.008038 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.010147 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.009478 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.013678 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.008686 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.012279 | | 3 1 1 1 | 7 39 3 4 | 69 207 | (-) 40445 | -0.007378 | | 3 1 1 1 | 13 39 3 4 | 75 207 | (-) 40451 | 0.009099 | | 3 1 1 1 | 29 39 4 4 | 122 207 | (-) 40498 | -0.008393 | | 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | -0.010196 | | 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.015595 | | 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.021726 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.031671 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.019217 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.029791 | | 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.018668 | | 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.015854 | | 3 1 1 1 | 22 40 1 4 | 22 208 | (-) 40594 | -0.007745 | | 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | 0.009322 | | 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.008616 | | 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | 0.007530 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.009420 | | 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | -0.008969 | | 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | -0.014988 | | 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.007168 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010228 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.011981 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.011386 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015362 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.021937 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.013177 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.019045 | | 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | 0.010957 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009500 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.012213 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016756 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.024605 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.015007 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.022717 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.013408 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.012038 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.007094 | | 3 1 1 1 | 11 42 4 4 | 104 210 | (+) 41068 | -0.007397 | | 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.009159 | | 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | 0.010172 | | 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | -0.007369 | | 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.008670 | | 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | -0.008805 | | 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | 0.008759 | | 3 1 1 1 | 26 45 3 4 | 88 213 | (+) 41640 | -0.009487 | | 3 1 1 1 | 7 47 2 4 | 38 215 | (-) 41982 | -0.007648 | | 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | -0.012529 | | 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.010847 | | 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.008183 | | 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | -0.008876 | | 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | -0.012357 | | 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.007772 | | 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.012411 | | 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.009152 | | 3 1 1 1 | 10 48 3 4 | 72 216 | (+) 42212 | 0.009687 | | 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | -0.009059 | | 3 1 1 1 | 12 55 3 4 | 74 223 | (+) 43586 | 0.007206 | | 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.013362 | | 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.010901 | | 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.020307 | | 4 1 2 1 | 7 39 1 4 | 131 207 | (-) 40507 | -0.007825 | | 4 1 2 1 | 8 39 1 4 | 132 207 | (-) 40508 | -0.008186 | | 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | -0.009212 | | 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.013076 | | 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | 0.015811 | | 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.014909 | | 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.019686 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.029397 | | 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.016457 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | -0.025448 | | 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.015597 | | 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.012589 | | 1 1 3 1 | 49 39 1 4 | 189 207 | (-) 40565 | 0.007240 | | 1 1 3 1 | 19 42 1 4 | 159 210 | (-) 41123 | 0.007951 | | 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | -0.010886 | | 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.015388 | | 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | -0.009757 | | 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.014045 | | 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | -0.007128 | | 1 1 3 1 | 28 42 1 4 | 168 210 | (-) 41132 | 0.007100 | | 1 1 3 1 | 50 42 1 4 | 190 210 | (-) 41154 | 0.008053 | | 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | -0.011868 | | 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.015959 | | 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | -0.011093 | | 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.015991 | | 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.011746 | | 1 1 3 1 | 40 46 1 4 | 180 214 | (+) 41928 | 0.007803 | | 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.009166 | | 1 1 3 1 | 54 46 1 4 | 194 214 | (-) 41942 | 0.007030 | | 1 1 3 1 | 5 52 1 4 | 145 220 | (+) 43069 | -0.007092 | | 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.017887 | | 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | -0.013453 | | 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | 0.008706 | | 1 1 3 1 | 11 52 1 4 | 151 220 | (+) 43075 | 0.007144 | | 3 2 1 2 | 24 1 1 1 | 24 225 | (+) 43928 | -0.007089 | | 3 2 1 2 | 21 2 4 1 | 114 226 | (+) 44214 | -0.007773 | | 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.011144 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008788 | | 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | 0.013482 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.010346 | | 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.007359 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | 0.008755 | | 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.018192 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.014476 | | 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | -0.010043 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.007634 | | 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.014742 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.012060 | | 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | -0.008941 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.009569 | | 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | -0.021689 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.016958 | | 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.011538 | | 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | -0.008203 | | 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.013360 | | 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | 0.009433 | | 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.013421 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.010929 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.012084 | | 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | -0.025510 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.020551 | | 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.012214 | | 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | -0.008710 | | 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.010308 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.008038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.007006 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= 0.324966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244568 6.655035 2 0.321720 8.754447 3 0.324970 8.842876 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.049229083357702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6880 % Double Excitation Contribution (+/-): 0.9650 % / 2.3470 % ||T1||/||T2|| : 5.4031 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 | | 0.809872 | | 1 3 | 2 1 | 142 | | 0.377495 | | 1 3 | 3 1 | 143 | | 0.281553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.037604 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.041394 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7976 % Double Excitation Contribution (+/-): 1.0097 % / 2.1927 % ||T1||/||T2|| : 5.4978 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 | | -0.746499 | | 3 1 | 2 4 | 95 | | 0.540344 | | 3 1 | 3 4 | 96 | | 0.248294 | | 3 1 | 4 4 | 97 | | 0.209139 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009034 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007771 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011379 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007308 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007303 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007433 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007735 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011583 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013799 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.016395 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.016044 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008579 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.027362 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010816 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014053 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017301 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011527 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.023978 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.027800 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.034318 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.015941 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.020969 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026603 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030975 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.013687 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015695 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012829 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.014745 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008047 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010147 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008112 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009362 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010585 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011750 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.018704 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.011131 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014168 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017654 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007854 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012417 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017323 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.023438 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015682 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021753 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.009742 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010695 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007607 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011217 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016602 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.015856 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.023032 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.009082 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015614 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018442 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021891 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008228 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.009620 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009396 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010807 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007761 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007883 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007330 | | 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | -0.007550 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007632 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007634 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008984 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019383 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024421 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010389 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.018078 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024506 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.034512 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.021101 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030830 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.015687 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.014681 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010042 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007920 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.009239 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008687 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.008430 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008660 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.017199 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023174 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.031868 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.019632 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026888 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.013556 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.012797 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007804 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.008103 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007315 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011685 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016279 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.021386 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.014629 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018897 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.008117 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.007158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9341 % Double Excitation Contribution (+/-): 0.8878 % / 2.1781 % ||T1||/||T2|| : 5.6229 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 | | -0.242803 | | 1 3 | 2 1 | 142 | | 0.650043 | | 1 3 | 3 1 | 143 | | -0.479128 | | 1 3 | 4 1 | 144 | | 0.355076 | | 1 3 | 7 1 | 147 | | 0.315529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.007690 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.008961 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.011688 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.008035 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.010145 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.009473 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.013669 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.008683 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.012279 | | 3 1 1 1 | 7 39 3 4 | 69 207 | (-) 40445 | -0.007377 | | 3 1 1 1 | 13 39 3 4 | 75 207 | (-) 40451 | 0.009099 | | 3 1 1 1 | 29 39 4 4 | 122 207 | (-) 40498 | -0.008388 | | 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | -0.010190 | | 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.015589 | | 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.021714 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.031656 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.019210 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.029787 | | 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.018666 | | 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.015853 | | 3 1 1 1 | 22 40 1 4 | 22 208 | (-) 40594 | -0.007744 | | 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | 0.009322 | | 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.008614 | | 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | 0.007527 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.009416 | | 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | -0.008965 | | 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | -0.014983 | | 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.007167 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.010226 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.011980 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.011380 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015354 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.021928 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.013172 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.019042 | | 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | 0.010956 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009501 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.012208 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016750 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.024596 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.015003 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.022714 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.013408 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.012038 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.007095 | | 3 1 1 1 | 11 42 4 4 | 104 210 | (+) 41068 | -0.007392 | | 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.009153 | | 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | 0.010170 | | 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | -0.007369 | | 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.008670 | | 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | -0.008804 | | 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | 0.008759 | | 3 1 1 1 | 26 45 3 4 | 88 213 | (+) 41640 | -0.009482 | | 3 1 1 1 | 7 47 2 4 | 38 215 | (-) 41982 | -0.007644 | | 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | -0.012526 | | 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.010846 | | 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.008182 | | 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | -0.008874 | | 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | -0.012356 | | 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.007771 | | 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.012409 | | 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.009151 | | 3 1 1 1 | 10 48 3 4 | 72 216 | (+) 42212 | 0.009682 | | 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | -0.009055 | | 3 1 1 1 | 12 55 3 4 | 74 223 | (+) 43586 | 0.007206 | | 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.013355 | | 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.010896 | | 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.020300 | | 4 1 2 1 | 7 39 1 4 | 131 207 | (-) 40507 | -0.007822 | | 4 1 2 1 | 8 39 1 4 | 132 207 | (-) 40508 | -0.008184 | | 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | -0.009211 | | 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.013073 | | 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | 0.015809 | | 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.014899 | | 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.019676 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.029383 | | 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.016451 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | -0.025443 | | 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.015595 | | 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.012589 | | 1 1 3 1 | 49 39 1 4 | 189 207 | (-) 40565 | 0.007241 | | 1 1 3 1 | 19 42 1 4 | 159 210 | (-) 41123 | 0.007946 | | 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | -0.010881 | | 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.015382 | | 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | -0.009754 | | 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.014043 | | 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | -0.007128 | | 1 1 3 1 | 28 42 1 4 | 168 210 | (-) 41132 | 0.007100 | | 1 1 3 1 | 50 42 1 4 | 190 210 | (-) 41154 | 0.008047 | | 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | -0.011866 | | 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.015953 | | 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | -0.011089 | | 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.015990 | | 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.011737 | | 1 1 3 1 | 40 46 1 4 | 180 214 | (+) 41928 | 0.007802 | | 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.009165 | | 1 1 3 1 | 54 46 1 4 | 194 214 | (-) 41942 | 0.007030 | | 1 1 3 1 | 5 52 1 4 | 145 220 | (+) 43069 | -0.007091 | | 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.017879 | | 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | -0.013449 | | 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | 0.008704 | | 1 1 3 1 | 11 52 1 4 | 151 220 | (+) 43075 | 0.007144 | | 3 2 1 2 | 24 1 1 1 | 24 225 | (+) 43928 | -0.007087 | | 3 2 1 2 | 21 2 4 1 | 114 226 | (+) 44214 | -0.007772 | | 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.011141 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.008787 | | 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | 0.013480 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.010345 | | 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.007359 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | 0.008749 | | 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.018183 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.014468 | | 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | -0.010038 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.007629 | | 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.014738 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.012055 | | 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | -0.008938 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.009565 | | 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | -0.021684 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.016953 | | 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.011536 | | 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | -0.008200 | | 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.013358 | | 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | 0.009431 | | 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.013412 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.010923 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.012076 | | 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | -0.025496 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.020540 | | 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.012210 | | 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | -0.008708 | | 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.010309 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.008037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.007004 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= 0.321720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244599 6.655885 2 0.321749 8.755247 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.052449389916688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6949 % Double Excitation Contribution (+/-): 0.9627 % / 2.3424 % ||T1||/||T2|| : 5.4089 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 | | 0.809912 | | 1 3 | 2 1 | 142 | | 0.377511 | | 1 3 | 3 1 | 143 | | 0.281559 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.037545 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.041339 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.036360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8039 % Double Excitation Contribution (+/-): 1.0074 % / 2.1886 % ||T1||/||T2|| : 5.5035 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 | | -0.746551 | | 3 1 | 2 4 | 95 | | 0.540352 | | 3 1 | 3 4 | 96 | | 0.248280 | | 3 1 | 4 4 | 97 | | 0.209115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009027 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007767 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011374 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007306 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007302 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.007432 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007720 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011565 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013777 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.016370 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.016024 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008570 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.027336 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010806 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014043 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017264 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011504 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.023934 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.027750 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.034264 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.015918 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.020941 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026578 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030949 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.013680 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015688 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012824 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.014740 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008047 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010146 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008100 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009350 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010573 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011739 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.018689 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.011124 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014161 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017650 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007853 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012396 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017297 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.023408 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015664 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021738 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.009739 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010692 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007607 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011196 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016575 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.015831 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.023002 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.009070 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015596 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018427 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021875 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008225 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.009617 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009392 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010803 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007760 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007881 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007330 | | 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | -0.007545 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007627 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007629 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008981 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019372 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024412 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010388 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.018040 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024461 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.034458 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.021073 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030805 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.015679 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.014676 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010041 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007917 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.009233 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008683 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.008425 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008657 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.017161 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023130 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.031813 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.019604 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026863 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.013548 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.012792 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007804 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.008096 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007311 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011663 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016252 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.021356 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.014610 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018881 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.008113 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196778 Printed all double excitations greater than 0.007151 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244696 6.658509 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.129503089825761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8073 % Double Excitation Contribution (+/-): 0.9232 % / 2.2695 % ||T1||/||T2|| : 5.5065 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 | | 0.810222 | | 1 3 | 2 1 | 142 | | 0.377972 | | 1 3 | 3 1 | 143 | | 0.281471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.036541 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.040443 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035736 ******************************************************************************* -------------------------- 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= 0.384035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3084721596 8.3939544526 2 0.3098154536 8.4305073429 3 0.3817737171 10.3885912984 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.065726645043668 @@ 4 2 -107.064383351000316 @@ 4 3 -106.992425087488868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1822 % Double Excitation Contribution : 8.8178 % ||T1||/||T2|| : 3.2157 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 | | 0.525207 | | 2 3 | 2 1 | 97 | | -0.361979 | | 3 2 | 1 1 | 65 | | 0.525207 | | 3 2 | 2 1 | 66 | | -0.361979 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012341 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014575 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027592 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037852 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.054144 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033942 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050138 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028163 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026486 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012885 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016030 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012882 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026674 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035612 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.049187 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.030570 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042944 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022684 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021258 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012806 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018025 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018876 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026015 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.035800 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023975 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033958 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017285 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018342 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.017005 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.019853 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.020001 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.032464 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016352 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.022321 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026119 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.026674 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035612 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.049187 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.030570 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042944 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.022684 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021258 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.014380 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.020867 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012905 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015719 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018025 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018342 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012518 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.015481 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014376 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.015120 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017005 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019853 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.020001 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.032464 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016352 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022321 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026119 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018696 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024917 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.032359 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022182 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029253 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013199 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014969 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015481 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014376 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012341 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014575 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012806 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.027592 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037852 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.054144 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.033942 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.050138 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.028163 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026486 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018696 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024917 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.032359 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022182 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.029253 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.013199 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014380 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.020867 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012905 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015719 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014217 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012518 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.015120 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012885 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016030 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012882 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014969 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018876 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026015 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035800 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023975 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033958 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.017285 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.190979 Printed all double excitations greater than 0.011878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3719 % Double Excitation Contribution : 8.6281 % ||T1||/||T2|| : 3.2542 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 | | -0.527868 | | 2 3 | 2 1 | 97 | | 0.360602 | | 3 2 | 1 1 | 65 | | 0.527867 | | 3 2 | 2 1 | 66 | | -0.360602 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012384 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014634 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026746 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037265 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.053900 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033749 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050139 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028248 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026507 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012897 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016038 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012910 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026746 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035716 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.049396 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.030685 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043173 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022856 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021377 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012886 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.017938 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016922 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024591 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034751 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023373 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033432 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017108 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018113 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.017075 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.019955 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.020084 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.032617 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.011838 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.016417 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022420 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026233 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.026746 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035716 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.049396 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.030685 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.043173 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.022856 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021377 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.014301 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.020756 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012845 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015646 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017938 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018113 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012284 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.013680 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013484 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.015182 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017075 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019955 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.020084 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.032617 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.011838 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016416 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022420 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026233 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018472 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024591 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.032110 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021933 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029127 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013241 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014910 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013680 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013484 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012384 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.014634 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012886 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.026746 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037265 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.053900 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.033749 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.050139 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.028248 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026507 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018472 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024591 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.032110 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021933 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029127 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.013241 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014301 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.020756 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012845 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015646 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013680 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012283 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.015182 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012897 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016038 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012910 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014910 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016922 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024591 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.034751 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023373 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033432 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.017108 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.013680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.191177 Printed all double excitations greater than 0.011749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1420 % Double Excitation Contribution : 8.8580 % ||T1||/||T2|| : 3.2077 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 | | 0.401872 | | 2 3 | 2 1 | 97 | | 0.502615 | | 2 3 | 4 1 | 99 | | 0.193116 | | 3 2 | 1 1 | 65 | | 0.401927 | | 3 2 | 2 1 | 66 | | 0.502684 | | 3 2 | 4 1 | 68 | | 0.193142 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021750 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028471 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.042926 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.025023 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038885 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.023730 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020216 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021119 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025666 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.039138 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.021593 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.032990 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.019834 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015950 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.025160 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.024572 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036247 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.050476 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.032671 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047522 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.026232 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.025420 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012430 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015514 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012190 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.014584 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.015544 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.012845 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.015248 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013636 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.017706 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.014580 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.026373 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016831 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020062 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021116 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025662 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.039133 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.021590 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.032986 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.019832 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015948 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.014345 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.015773 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.017981 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.019201 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.030393 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.016246 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.021597 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.025156 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.025417 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012429 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015512 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012189 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013638 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.017708 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.014582 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.026377 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016833 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.020065 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.013802 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.022213 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034581 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.045301 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.029756 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040573 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.020789 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.020490 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012465 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021747 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028467 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.042920 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.025019 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038880 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023727 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.020213 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.022210 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034577 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.045295 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.029752 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040567 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.020786 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.014347 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.015775 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.017983 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.019204 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.030397 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.016248 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.021600 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.014471 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.017715 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.013355 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017619 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.013800 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.020487 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012463 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.024569 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036242 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.050469 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.032667 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047516 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.026229 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.014582 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.015542 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.012843 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.015246 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.014470 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.017713 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.013353 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.190937 Printed all double excitations greater than 0.011905 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= 0.381774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308478 8.394110 2 0.309819 8.430614 3 0.381779 10.388737 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.992419717206857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1892 % Double Excitation Contribution : 8.8108 % ||T1||/||T2|| : 3.2171 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 | | 0.525228 | | 2 3 | 2 1 | 97 | | -0.361994 | | 3 2 | 1 1 | 65 | | 0.525229 | | 3 2 | 2 1 | 66 | | -0.361994 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012337 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014572 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027571 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037826 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.054112 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033924 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050123 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028157 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026481 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012883 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016029 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012882 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026651 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035585 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.049154 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.030551 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042929 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022679 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021254 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012805 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018022 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018866 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026002 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.035782 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023965 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033950 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017283 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018338 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.016992 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.019838 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.019989 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.032448 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016347 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.022314 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026114 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.026651 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035585 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.049154 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.030551 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042929 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.022679 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021254 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.014373 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.020859 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012901 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015716 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018022 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018338 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012515 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.015476 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014373 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.015108 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.016992 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019838 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.019989 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.032448 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016347 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022314 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026114 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018683 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024901 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.032342 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022169 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029245 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013197 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014967 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015476 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014373 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012337 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014572 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012805 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.027571 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037826 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.054112 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.033924 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.050123 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.028157 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026481 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018683 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024901 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.032342 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022169 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.029245 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.013197 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014373 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.020859 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012901 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015716 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014213 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012515 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.015108 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012883 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016029 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012882 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014967 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018866 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026002 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035782 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023965 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033950 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.017283 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.190986 Printed all double excitations greater than 0.011873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3792 % Double Excitation Contribution : 8.6208 % ||T1||/||T2|| : 3.2557 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 | | -0.527904 | | 2 3 | 2 1 | 97 | | 0.360601 | | 3 2 | 1 1 | 65 | | 0.527904 | | 3 2 | 2 1 | 66 | | -0.360601 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012381 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014631 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026723 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037238 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.053868 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033732 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050123 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028242 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026504 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012896 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016039 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012912 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026723 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035688 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.049363 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.030667 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043158 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022850 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021374 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012886 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.017934 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016909 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024574 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034731 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023360 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033420 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017104 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018108 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.017064 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.019941 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.020073 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.032602 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.011833 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.016411 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022414 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026229 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.026723 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035688 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.049363 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.030668 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.043158 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.022850 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021374 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.014293 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.020747 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012840 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015641 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017934 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018109 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012281 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.013677 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013482 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.015170 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017064 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019941 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.020073 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.032602 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.011833 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016411 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022414 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026229 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018458 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024574 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.032090 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021920 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029116 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013237 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014906 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013677 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013482 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012381 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.014631 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012886 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.026723 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037238 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.053869 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.033732 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.050123 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.028242 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026504 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018458 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024574 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.032090 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021920 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029116 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.013237 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014293 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.020747 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012840 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015641 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013677 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012281 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.015170 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012896 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016039 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012912 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014906 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016909 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024574 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.034731 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023360 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033420 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.017104 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.013677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.191185 Printed all double excitations greater than 0.011744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1500 % Double Excitation Contribution : 8.8500 % ||T1||/||T2|| : 3.2093 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 | | 0.401888 | | 2 3 | 2 1 | 97 | | 0.502635 | | 2 3 | 4 1 | 99 | | 0.193133 | | 3 2 | 1 1 | 65 | | 0.401942 | | 3 2 | 2 1 | 66 | | 0.502704 | | 3 2 | 4 1 | 68 | | 0.193159 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021729 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028445 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.042896 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.025006 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038872 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.023725 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020212 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021097 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025640 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.039107 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.021579 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.032977 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.019828 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015946 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.025155 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.024552 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036224 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.050446 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.032656 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047508 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.026228 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.025415 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012429 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015512 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012189 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.014578 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.015538 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.012840 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.015245 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013625 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.017693 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.014570 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.026359 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016824 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020057 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021094 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025636 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.039102 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.021576 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.032972 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.019826 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015944 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.014335 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.015761 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.017967 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.019191 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.030379 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.016241 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.021591 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.025152 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.025412 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012427 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015510 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012187 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013627 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.017695 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.014572 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.026363 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016827 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.020060 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.013800 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.022193 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034556 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.045272 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.029737 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040559 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.020786 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.020487 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012463 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021726 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028441 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.042890 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.025003 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038867 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023721 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.020210 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.022190 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034552 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.045266 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.029733 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040553 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.020783 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.014337 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.015763 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.017969 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.019194 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.030383 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.016243 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.021594 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.014467 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.017707 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.013351 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017615 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.013798 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.020484 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012461 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.024549 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036219 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.050440 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.032652 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047502 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.026225 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.014576 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.015536 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.012838 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.015243 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.014466 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.017704 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.013349 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.190945 Printed all double excitations greater than 0.011900 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= 0.309819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308551 8.396103 2 0.309880 8.432274 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.064318440917930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4041 % Double Excitation Contribution : 8.5959 % ||T1||/||T2|| : 3.2609 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 | | 0.525942 | | 2 3 | 2 1 | 97 | | -0.362321 | | 3 2 | 1 1 | 65 | | 0.525942 | | 3 2 | 2 1 | 66 | | -0.362321 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012254 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014535 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026934 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037006 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.053139 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033350 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049660 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028058 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026381 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012869 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016036 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012932 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025914 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034642 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.048055 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.029901 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042409 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022576 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021142 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012806 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.017956 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018526 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025546 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.035209 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023632 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033658 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017225 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018267 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.016537 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.019394 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.019620 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.031957 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016193 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.022152 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026027 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.025914 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034642 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.048055 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.029901 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042409 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.022576 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021142 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.014137 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.020565 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012788 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015609 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.017956 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018267 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012443 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.015340 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014302 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.014696 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.016537 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019394 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.019620 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.031957 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016193 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022152 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026027 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018303 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024394 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.031709 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021805 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028926 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013142 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014891 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015340 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014302 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012254 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014535 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012806 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026934 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037006 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.053139 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.033350 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049660 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.028058 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026381 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018303 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024394 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.031709 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021805 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028926 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.013142 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014137 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.020565 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012788 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015609 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014074 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012443 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.014696 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012869 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016036 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012932 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014891 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018526 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025546 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035209 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023632 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033658 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.017225 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.191211 Printed all double excitations greater than 0.011728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5997 % Double Excitation Contribution : 8.4003 % ||T1||/||T2|| : 3.3022 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 | | -0.528581 | | 2 3 | 2 1 | 97 | | 0.360911 | | 3 2 | 1 1 | 65 | | 0.528581 | | 3 2 | 2 1 | 66 | | -0.360911 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012294 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014589 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.011630 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025961 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036342 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.052861 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033136 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049651 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028138 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026400 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012881 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016045 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012962 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025961 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034723 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.048242 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.030010 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042634 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022742 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021263 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012890 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.017869 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016441 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024046 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034140 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023009 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033127 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017045 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018035 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.016610 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.019494 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.019699 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.032108 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.011703 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.016254 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.011647 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022249 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026139 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.025961 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034723 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.048242 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.030010 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042634 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.022742 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021263 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.014060 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.020459 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012728 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015534 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017869 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018035 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012225 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.013548 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013431 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.014756 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.016610 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019494 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.019699 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.032108 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.011703 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016254 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.011647 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022249 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026139 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018060 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024046 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.031450 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021546 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028797 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013181 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014830 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013548 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013431 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012294 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.014589 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011630 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012890 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.025961 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036342 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.052861 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.033136 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049651 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.028138 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026400 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018060 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024046 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.031450 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021546 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028797 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.013181 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014060 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.020459 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012728 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015534 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013548 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012225 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.014756 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012881 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016045 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012962 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014830 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016441 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024046 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.034140 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023009 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033127 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.017045 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.013548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191416 Printed all double excitations greater than 0.011593 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308551 8.396091 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.065648131470354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4075 % Double Excitation Contribution : 8.5925 % ||T1||/||T2|| : 3.2616 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 | | 0.525941 | | 2 3 | 2 1 | 97 | | -0.362330 | | 3 2 | 1 1 | 65 | | 0.525941 | | 3 2 | 2 1 | 66 | | -0.362330 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012251 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014532 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026917 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036987 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.053118 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.033340 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049651 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028053 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026379 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012869 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016037 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012933 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025898 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034627 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.048036 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.029894 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042402 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022572 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021143 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012808 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.017954 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018520 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025536 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.035203 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023626 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033657 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017223 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018267 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.016532 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.019383 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.019612 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.031947 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016188 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.022147 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026023 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.025898 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034627 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.048036 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.029894 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042402 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.022572 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021143 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.014134 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.020562 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012786 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015606 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.017954 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018267 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012445 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.015342 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014304 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.014689 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.016532 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019383 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.019612 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.031947 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016188 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022147 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026023 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018295 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024386 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.031704 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021800 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028924 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013141 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014891 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015342 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014304 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012251 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014532 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012808 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026917 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036987 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.053118 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.033340 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049651 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.028053 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026379 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018295 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024386 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.031704 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021800 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028924 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.013141 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014134 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.020562 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012786 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015606 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014078 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012445 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.014689 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012869 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016037 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012933 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014891 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018520 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025536 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035203 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023626 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033657 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.017223 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.191214 Printed all double excitations greater than 0.011725 ******************************************************************************* -------------------------- 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= 0.383181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3061742413 8.3314249149 2 0.3096032883 8.4247340303 3 0.3811532019 10.3717062186 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.068024563339932 @@ 4 2 -107.064595516338926 @@ 4 3 -106.993045602771858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0899 % Double Excitation Contribution (+/-): 0.7225 % / 2.1876 % ||T1||/||T2|| : 5.7761 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 | | 0.531400 | | 2 3 | 2 1 | 97 | | -0.376732 | | 3 2 | 1 1 | 65 | | 0.531399 | | 3 2 | 2 1 | 66 | | -0.376733 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007356 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013388 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018660 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.027031 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016928 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025217 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014233 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013363 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008111 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012275 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008328 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017061 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019426 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024243 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011380 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015036 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018498 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021461 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009755 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011433 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008899 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010671 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008044 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009396 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008749 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012684 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018057 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012069 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017447 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009010 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009479 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008046 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008590 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009027 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009982 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009354 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.010118 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.014679 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.016397 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007496 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008284 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009767 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011291 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011370 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013218 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012275 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017061 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.024243 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015036 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021461 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011433 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010671 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007511 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009440 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010860 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007065 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008187 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008044 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009396 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009479 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007657 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007685 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007201 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007660 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008046 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008590 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009027 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009982 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009354 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010118 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014679 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016397 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007496 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008284 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009767 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011291 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011370 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013218 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007651 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011451 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010551 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015839 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010908 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012421 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014830 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006845 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007658 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007657 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007685 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007356 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013388 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018660 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.027031 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.016928 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025217 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014233 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013363 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008328 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007651 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011450 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015839 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010908 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014830 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.006845 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007511 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009440 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010860 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007065 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008187 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.007201 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007660 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008111 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007658 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008749 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012684 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018057 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012069 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017447 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009010 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019427 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010550 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011380 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018498 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012421 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009755 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.197068 Printed all double excitations greater than 0.006824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9689 % Double Excitation Contribution (+/-): 0.7585 % / 2.2727 % ||T1||/||T2|| : 5.6560 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 | | -0.543143 | | 2 3 | 2 1 | 97 | | 0.371525 | | 3 2 | 1 1 | 65 | | 0.543137 | | 3 2 | 2 1 | 66 | | -0.371522 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007528 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014245 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019547 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.027997 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017540 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025951 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014601 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013718 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008313 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012640 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008859 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017561 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.020390 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024915 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011952 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015441 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019367 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021976 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010106 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011673 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009280 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010896 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007930 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009258 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009631 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013260 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018350 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012237 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017453 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008931 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009435 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008260 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008811 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009258 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010248 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.009589 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.010358 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.015047 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.016794 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.007659 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008458 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009985 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011543 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011619 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013504 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012640 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017561 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.024915 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.015441 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021977 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.011673 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010896 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.007441 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009342 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010736 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006973 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008081 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007930 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009258 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009435 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.007846 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007415 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007394 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007854 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008260 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008811 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009258 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010248 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009589 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010358 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015047 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016794 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007659 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008458 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009985 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011543 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011619 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013504 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007645 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011484 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010852 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015764 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010923 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012786 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014680 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007557 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007846 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007415 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007528 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.014246 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019547 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.027997 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.017540 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025952 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.014601 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013718 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008859 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007645 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011484 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.015764 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010923 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014680 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007441 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009342 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010736 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006973 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008081 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.007395 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.007854 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008313 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007557 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009631 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013260 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018350 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012237 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017453 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008931 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020390 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010852 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.011952 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019367 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012787 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.010106 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.196946 Printed all double excitations greater than 0.006964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7325 % Double Excitation Contribution (+/-): 0.9531 % / 2.3144 % ||T1||/||T2|| : 5.4410 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 | | 0.426063 | | 2 3 | 2 1 | 97 | | 0.506334 | | 2 3 | 4 1 | 99 | | 0.199821 | | 3 2 | 1 1 | 65 | | 0.425949 | | 3 2 | 2 1 | 66 | | 0.506190 | | 3 2 | 4 1 | 68 | | 0.199766 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011185 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015695 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022802 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013600 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020698 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.012520 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010752 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010370 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.024757 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014853 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019739 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020848 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014720 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012054 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016026 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017654 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009054 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010447 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007233 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008528 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.010837 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.012673 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.013055 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017158 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.025281 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015905 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023756 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013241 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012725 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007796 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.007884 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007600 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008566 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009364 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.007312 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007744 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012749 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.013964 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007726 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008930 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009169 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010635 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010373 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014857 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020853 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012057 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017659 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010450 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008530 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.007240 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.007990 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008129 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009020 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.008750 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.009689 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.013520 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.015310 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007333 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008186 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.009345 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.010880 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.010840 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.012677 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012728 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007798 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008564 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009362 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007310 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007742 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012746 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.013960 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007724 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008928 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009167 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010632 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.012664 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015398 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.020273 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.022622 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007483 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.014106 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017183 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020159 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008922 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010510 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008410 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010209 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011188 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015699 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022808 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013603 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020703 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012523 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010755 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.024764 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.012667 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015402 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.022628 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.014110 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020165 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010513 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.007238 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.007987 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008126 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009017 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.008748 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.009686 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.013516 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.015306 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.007331 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.008183 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.009342 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.010877 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.009026 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008907 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010212 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013058 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017163 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.025288 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015910 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023763 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013245 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019745 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.020279 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014724 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007485 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.007886 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007602 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.009028 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016030 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.017188 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008909 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009056 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008924 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007235 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196705 Printed all double excitations greater than 0.007230 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= 0.381153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306154 8.330872 2 0.309611 8.424934 3 0.381161 10.371906 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.993038259674961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0900 % Double Excitation Contribution (+/-): 0.7225 % / 2.1875 % ||T1||/||T2|| : 5.7762 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 | | 0.531394 | | 2 3 | 2 1 | 97 | | -0.376742 | | 3 2 | 1 1 | 65 | | 0.531390 | | 3 2 | 2 1 | 66 | | -0.376740 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007356 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013386 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018658 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.027029 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016927 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025216 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014233 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013363 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008111 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012273 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008325 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017059 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019424 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024240 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011379 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015035 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018497 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021459 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009755 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011433 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008899 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010670 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008044 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009396 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008750 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012685 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018059 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012070 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017449 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009011 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009479 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008045 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008590 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009026 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009981 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009353 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.010118 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.014678 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.016396 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007496 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008283 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009766 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011290 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011369 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013217 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012273 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017059 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.024240 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015035 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021459 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011433 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010670 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007512 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009441 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010861 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007065 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008187 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008044 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009396 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009479 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007657 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007685 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007200 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007659 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008045 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008590 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009026 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009981 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009353 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010118 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014678 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016395 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007496 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008283 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009766 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011290 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011369 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013217 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007653 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011452 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010552 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015841 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010909 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012422 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014831 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006846 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007658 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007657 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007685 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007356 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013386 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018658 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.027029 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.016927 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025216 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014233 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013363 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008325 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007653 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011452 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015841 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010909 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014831 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.006846 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007512 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009441 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010861 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007065 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008187 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.007200 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007659 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008111 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007658 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008750 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012685 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018059 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012071 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017449 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009011 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019425 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010552 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011379 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018497 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012422 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009755 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.006823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9714 % Double Excitation Contribution (+/-): 0.7577 % / 2.2708 % ||T1||/||T2|| : 5.6585 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 | | -0.543173 | | 2 3 | 2 1 | 97 | | 0.371497 | | 3 2 | 1 1 | 65 | | 0.543173 | | 3 2 | 2 1 | 66 | | -0.371497 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007526 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014236 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019533 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.027980 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017531 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025945 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014599 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013716 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008311 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012628 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008851 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017547 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.020374 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024900 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011942 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015432 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019358 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021970 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010104 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011671 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009277 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010894 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007928 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009256 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009624 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013253 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018340 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012231 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017447 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008928 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009433 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008253 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008804 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009251 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010241 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.009584 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.010353 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.015040 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.016788 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.007657 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008455 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009982 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011540 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011617 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013502 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012628 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017547 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.024900 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.015432 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021970 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.011671 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010894 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.007437 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009337 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010731 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006971 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008078 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007928 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009256 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009433 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.007846 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007413 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007389 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007848 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008253 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008804 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009251 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010241 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009584 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010353 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015040 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016788 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007657 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008455 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009982 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011540 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011617 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013502 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007638 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011476 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010842 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015755 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010918 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012780 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014676 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007555 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007846 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007413 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007526 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.014236 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019533 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.027980 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.017531 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025945 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.014599 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013716 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008851 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007638 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011476 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.015755 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010918 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014676 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007437 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009337 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010731 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006971 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008078 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.007389 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.007848 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008311 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007555 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009624 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013253 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018340 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012231 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017447 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008928 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020374 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010842 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.011942 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019358 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012780 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.010104 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.196948 Printed all double excitations greater than 0.006961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7356 % Double Excitation Contribution (+/-): 0.9522 % / 2.3122 % ||T1||/||T2|| : 5.4436 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 | | 0.426087 | | 2 3 | 2 1 | 97 | | 0.506328 | | 2 3 | 4 1 | 99 | | 0.199823 | | 3 2 | 1 1 | 65 | | 0.425973 | | 3 2 | 2 1 | 66 | | 0.506184 | | 3 2 | 4 1 | 68 | | 0.199769 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011174 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015684 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022786 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013590 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020691 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.012518 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010751 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010358 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.024735 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014840 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019727 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020831 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014712 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012045 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016022 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017646 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009052 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010445 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007233 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008525 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.010834 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.012671 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.013047 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017146 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.025266 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015895 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023748 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013238 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012721 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007794 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.007881 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007599 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008559 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009358 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.007308 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007739 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012742 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.013957 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007723 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008927 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009167 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010632 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010361 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014844 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020837 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012048 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017651 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010448 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008528 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.007235 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.007984 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008122 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009013 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.008746 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.009684 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.013514 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.015304 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007331 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008183 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.009342 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.010877 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.010837 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.012674 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012725 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007796 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008557 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009355 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007306 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007737 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012739 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.013953 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007721 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008925 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009165 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010629 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.012653 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015385 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.020260 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.022608 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007476 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.014097 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017176 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020153 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008919 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010507 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008407 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010206 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011177 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015688 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022792 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013594 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020696 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012521 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010753 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.024741 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.012657 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015389 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.022615 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.014102 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020158 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010510 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.007233 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.007981 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008120 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009011 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.008743 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.009681 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.013510 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.015299 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.007328 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.008181 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.009339 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.010874 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.009023 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008905 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010209 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013050 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017151 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.025273 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015900 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023755 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013242 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019732 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.020266 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014716 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007478 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.007883 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007602 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.009026 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016027 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.017181 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008907 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009054 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008922 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007235 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.007227 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= 0.309611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306210 8.332406 2 0.309672 8.426596 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.064527096528906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1745 % Double Excitation Contribution (+/-): 0.6998 % / 2.1256 % ||T1||/||T2|| : 5.8645 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 | | 0.531601 | | 2 3 | 2 1 | 97 | | -0.376868 | | 3 2 | 1 1 | 65 | | 0.531601 | | 3 2 | 2 1 | 66 | | -0.376869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007329 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012983 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018184 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.026494 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016608 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024953 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014167 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013297 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008107 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011809 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008037 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016518 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018872 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023643 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011074 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014679 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018203 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021174 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009687 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011369 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008833 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010603 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008004 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009357 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008491 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012389 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017730 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011873 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017281 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008973 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009433 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007785 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008354 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008793 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009750 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009141 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009922 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.014402 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.016134 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007405 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008197 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009671 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011197 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011311 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013161 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011809 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016518 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023643 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.014679 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021174 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011369 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010603 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007385 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009277 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010705 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007003 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008127 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008004 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009356 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009433 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007561 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007641 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.006961 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007445 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007785 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008354 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008793 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009750 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009141 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.009922 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014402 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016134 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007405 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008197 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009671 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011197 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011311 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013161 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007361 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011125 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010273 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015484 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010695 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012241 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014653 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006812 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007612 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007561 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007641 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007329 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012983 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018184 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.026494 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.016608 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024953 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014168 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013297 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008037 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007361 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011125 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015484 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010695 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014653 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.006812 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007385 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009277 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010705 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007003 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008127 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.006961 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007445 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008107 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007612 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008491 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012389 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017730 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011873 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017281 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008973 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018872 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010273 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011074 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018203 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012241 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009687 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.006724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0557 % Double Excitation Contribution (+/-): 0.7343 % / 2.2100 % ||T1||/||T2|| : 5.7414 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 | | -0.543483 | | 2 3 | 2 1 | 97 | | 0.371532 | | 3 2 | 1 1 | 65 | | 0.543483 | | 3 2 | 2 1 | 66 | | -0.371532 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007501 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013895 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019092 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.027455 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017220 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025686 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014536 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013653 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008308 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012171 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008557 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017015 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019817 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024310 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011634 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015079 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019064 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021686 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010038 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011610 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009211 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010827 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007886 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009215 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009437 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013000 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018026 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012045 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017282 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008890 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009387 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007990 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008567 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009016 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010009 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.009372 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.010157 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.014763 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.016525 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.007568 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008371 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009888 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011448 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011561 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013448 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012171 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017015 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.024310 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.015079 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021686 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.011610 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010827 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.007311 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009174 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010574 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006909 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008017 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007886 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009215 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009387 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.007767 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007374 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007149 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007632 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007990 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008567 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009016 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010009 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009372 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010157 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014763 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016525 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007568 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008371 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009888 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011448 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011561 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013448 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007361 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011170 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010561 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015412 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010716 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012598 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014501 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007509 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007767 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007374 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007501 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.013895 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019092 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.027455 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.017220 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025686 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.014536 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013653 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008557 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007361 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011170 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.015412 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010716 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014501 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007311 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009174 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010574 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006909 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008017 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.007149 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.007632 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008308 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007509 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009437 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013000 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018026 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012045 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017282 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008890 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.019817 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010561 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.011634 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019064 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012598 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.010038 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.006864 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306207 8.332313 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.067991943295624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1778 % Double Excitation Contribution (+/-): 0.6989 % / 2.1233 % ||T1||/||T2|| : 5.8680 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 | | 0.531619 | | 2 3 | 2 1 | 97 | | -0.376867 | | 3 2 | 1 1 | 65 | | 0.531619 | | 3 2 | 2 1 | 66 | | -0.376867 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007327 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012965 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018159 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.026464 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016594 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024942 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014163 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013295 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008107 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011793 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008024 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016499 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018846 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023618 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011061 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014667 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018190 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021162 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009683 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011364 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008830 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010601 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008003 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009355 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008485 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012379 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017717 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011865 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017277 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008973 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009433 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007777 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008344 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008780 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009736 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009132 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009912 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.014390 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.016120 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007400 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008192 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009666 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011192 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011307 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013156 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011793 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016499 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023618 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.014667 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021162 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011364 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010601 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007381 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009272 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010700 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007001 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008125 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008003 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009355 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009433 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007561 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007643 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.006952 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007435 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007777 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008344 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008780 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009736 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009132 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.009912 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014390 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016120 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007400 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008192 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009666 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011192 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011307 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013156 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007355 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011117 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010261 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015475 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010689 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012234 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014649 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006811 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007612 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007561 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007643 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007327 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012965 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018159 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.026464 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.016594 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024942 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014163 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013295 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008025 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007355 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011117 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015475 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010689 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014649 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.006811 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007381 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009272 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010700 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007001 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008125 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.006952 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007435 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008107 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007612 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008485 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012379 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017717 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011865 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017277 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008973 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018846 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010261 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011061 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018190 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012234 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009683 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.197158 Printed all double excitations greater than 0.006720 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9908046130 Total MP2 energy: -107.3633949022 Total CC2 energy: -107.3677106611 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2238699 | 6.09181 | 49133.770 | 91.88 | | ^1A1 | 2 | 0.2780865 | 7.56712 | 61032.933 | 92.17 | | ^1A1 | 3 | 0.2835273 | 7.71517 | 62227.056 | 91.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2229309 | 6.06626 | 48927.666 | 96.76 | | ^3A1 | 2 | 0.2735140 | 7.44270 | 60029.395 | 97.33 | | ^3A1 | 3 | 0.2768727 | 7.53409 | 60766.539 | 97.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2137508 | 5.81646 | 46912.877 | 91.77 | | ^1B1 | 2 | 0.2892603 | 7.87117 | 63485.301 | 91.99 | | ^1B1 | 3 | 0.2944362 | 8.01202 | 64621.284 | 91.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2133233 | 5.80482 | 46819.042 | 96.99 | | ^3B1 | 2 | 0.2883400 | 7.84613 | 63283.318 | 96.91 | | ^3B1 | 3 | 0.2924259 | 7.95731 | 64180.063 | 97.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2137508 | 5.81646 | 46912.877 | 91.77 | | ^1B2 | 2 | 0.2892603 | 7.87117 | 63485.301 | 91.99 | | ^1B2 | 3 | 0.2944362 | 8.01202 | 64621.284 | 91.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2133233 | 5.80482 | 46819.042 | 96.99 | | ^3B2 | 2 | 0.2883400 | 7.84613 | 63283.318 | 96.91 | | ^3B2 | 3 | 0.2924259 | 7.95731 | 64180.063 | 97.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2780867 | 7.56713 | 61032.985 | 91.87 | | ^1A2 | 2 | 0.2793015 | 7.60018 | 61299.594 | 92.12 | | ^1A2 | 3 | 0.3443370 | 9.36989 | 75573.245 | 91.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2768706 | 7.53403 | 60766.066 | 97.18 | | ^3A2 | 2 | 0.2790584 | 7.59357 | 61246.246 | 97.05 | | ^3A2 | 3 | 0.3438959 | 9.35788 | 75476.421 | 96.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1438407320 2 ^1A1 -107.0896241556 3 ^1A1 -107.0841833311 1 ^3A1 -107.1447798103 2 ^3A1 -107.0941966122 3 ^3A1 -107.0908379339 1 ^1B1 -107.1539598658 2 ^1B1 -107.0784503446 3 ^1B1 -107.0732744251 1 ^3B1 -107.1543874093 2 ^3B1 -107.0793706466 3 ^3B1 -107.0752847759 1 ^1B2 -107.1539598658 2 ^1B2 -107.0784503446 3 ^1B2 -107.0732744251 1 ^3B2 -107.1543874093 2 ^3B2 -107.0793706466 3 ^3B2 -107.0752847759 1 ^1A2 -107.0896239176 2 ^1A2 -107.0884091589 3 ^1A2 -107.0233736193 1 ^3A2 -107.0908400911 2 ^3A2 -107.0886522294 3 ^3A2 -107.0238147810 Total SCF energy: -106.9908046130 Total RSTAR energy: -107.3677106611 Total CCSD energy: -107.3632205164 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2648166 | 7.20603 | 58120.533 | 95.33 | | ^1A1 | 2 | 0.3102701 | 8.44288 | 68096.416 | 95.22 | | ^1A1 | 3 | 0.3260190 | 8.87143 | 71552.909 | 95.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2623182 | 7.13804 | 57572.196 | 98.36 | | ^3A1 | 2 | 0.3014279 | 8.20227 | 66155.781 | 98.58 | | ^3A1 | 3 | 0.3070557 | 8.35541 | 67390.935 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2495691 | 6.79112 | 54774.075 | 95.13 | | ^1B1 | 2 | 0.3268659 | 8.89447 | 71738.775 | 95.37 | | ^1B1 | 3 | 0.3299005 | 8.97705 | 72404.795 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2471002 | 6.72394 | 54232.226 | 98.39 | | ^3B1 | 2 | 0.3245098 | 8.83036 | 71221.658 | 98.43 | | ^3B1 | 3 | 0.3262594 | 8.87797 | 71605.671 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2495691 | 6.79112 | 54774.075 | 95.13 | | ^1B2 | 2 | 0.3268659 | 8.89447 | 71738.775 | 95.37 | | ^1B2 | 3 | 0.3299005 | 8.97705 | 72404.795 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2471002 | 6.72394 | 54232.226 | 98.39 | | ^3B2 | 2 | 0.3245098 | 8.83036 | 71221.658 | 98.43 | | ^3B2 | 3 | 0.3262594 | 8.87797 | 71605.671 | 98.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3102712 | 8.44291 | 68096.662 | 95.08 | | ^1A2 | 2 | 0.3115338 | 8.47726 | 68373.755 | 95.31 | | ^1A2 | 3 | 0.3840348 | 10.45012 | 84285.905 | 95.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3070547 | 8.35538 | 67390.707 | 98.49 | | ^3A2 | 2 | 0.3111182 | 8.46596 | 68282.550 | 98.42 | | ^3A2 | 3 | 0.3831806 | 10.42688 | 84098.431 | 98.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0984038788 2 ^1A1 -107.0529504144 3 ^1A1 -107.0372014700 1 ^3A1 -107.1009022855 2 ^3A1 -107.0617925983 3 ^3A1 -107.0561648194 1 ^1B1 -107.1136514650 2 ^1B1 -107.0363546055 3 ^1B1 -107.0333199950 1 ^3B1 -107.1161203115 2 ^3B1 -107.0387107634 3 ^3B1 -107.0369610706 1 ^1B2 -107.1136514650 2 ^1B2 -107.0363546055 3 ^1B2 -107.0333199950 1 ^3B2 -107.1161203115 2 ^3B2 -107.0387107634 3 ^3B2 -107.0369610706 1 ^1A2 -107.0529492902 2 ^1A2 -107.0516867639 3 ^1A2 -106.9791856713 1 ^3A2 -107.0561658593 2 ^3A2 -107.0521023222 3 ^3A2 -106.9800398671 Total SCF energy: -106.9908046130 Total RSTAR energy: -107.3632205164 Total CC3 energy: -107.3741988046 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2596472 | 7.06536 | 56985.967 | 90.95 | | ^1A1 | 2 | 0.3085497 | 8.39606 | 67718.834 | 91.71 | | ^1A1 | 3 | 0.3209966 | 8.73476 | 70450.601 | 90.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2578924 | 7.01761 | 56600.832 | 96.44 | | ^3A1 | 2 | 0.3015336 | 8.20515 | 66178.973 | 97.35 | | ^3A1 | 3 | 0.3061998 | 8.33212 | 67203.095 | 97.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2462706 | 6.70136 | 54050.152 | 91.09 | | ^1B1 | 2 | 0.3234256 | 8.80086 | 70983.718 | 91.35 | | ^1B1 | 3 | 0.3279677 | 8.92446 | 71980.590 | 91.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2446957 | 6.65851 | 53704.501 | 96.81 | | ^3B1 | 2 | 0.3217494 | 8.75525 | 70615.834 | 96.80 | | ^3B1 | 3 | 0.3249697 | 8.84288 | 71322.609 | 96.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2462706 | 6.70136 | 54050.152 | 91.09 | | ^1B2 | 2 | 0.3234256 | 8.80086 | 70983.718 | 91.35 | | ^1B2 | 3 | 0.3279677 | 8.92446 | 71980.590 | 91.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2446957 | 6.65851 | 53704.501 | 96.81 | | ^3B2 | 2 | 0.3217494 | 8.75525 | 70615.834 | 96.80 | | ^3B2 | 3 | 0.3249697 | 8.84288 | 71322.609 | 96.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3085507 | 8.39609 | 67719.045 | 91.41 | | ^1A2 | 2 | 0.3098804 | 8.43227 | 68010.878 | 91.60 | | ^1A2 | 3 | 0.3817791 | 10.38874 | 83790.824 | 91.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3062069 | 8.33231 | 67204.637 | 97.18 | | ^3A2 | 2 | 0.3096717 | 8.42660 | 67965.083 | 97.06 | | ^3A2 | 3 | 0.3811605 | 10.37191 | 83655.069 | 96.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1145516303 2 ^1A1 -107.0656490897 3 ^1A1 -107.0532022457 1 ^3A1 -107.1163064339 2 ^3A1 -107.0726652122 3 ^3A1 -107.0679989691 1 ^1B1 -107.1279281891 2 ^1B1 -107.0507731867 3 ^1B1 -107.0462311021 1 ^3B1 -107.1295030898 2 ^3B1 -107.0524493899 3 ^3B1 -107.0492290834 1 ^1B2 -107.1279281891 2 ^1B2 -107.0507731867 3 ^1B2 -107.0462311021 1 ^3B2 -107.1295030898 2 ^3B2 -107.0524493899 3 ^3B2 -107.0492290834 1 ^1A2 -107.0656481315 2 ^1A2 -107.0643184409 3 ^1A2 -106.9924197172 1 ^3A2 -107.0679919433 2 ^3A2 -107.0645270965 3 ^3A2 -106.9930382597 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 55178.819 17321.358 Date and time (Linux) : Thu Jan 23 03:20:02 2020 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 19 minutes 46 seconds Total wall time used in DALTON: 4 hours 48 minutes 44 seconds Date and time (Linux) : Thu Jan 23 03:20:02 2020 Host name : nazare087.cluster