************************************************************************ *************** 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 22:03:43 2020 Host name : nazare074.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC 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 .FREEZE 2 0 *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 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.11 seconds Total CPU time used in HERMIT: 4.40 seconds Total wall time used in HERMIT: 1.11 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 22:03:44 2020 Host name : nazare074.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 -Implicit frozen core calculation -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 1.16 seconds WALL time used in FORMSUP is 0.58 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 : 2.396 0.888 .-----------------------------------. | --- 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 22:03:45 2020 Host name : nazare074.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 : 2.49 seconds Total wall time used in SIRIUS : 0.91 seconds Date and time (Linux) : Wed Jan 22 22:03:45 2020 Host name : nazare074.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1119 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4273 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster MP2 energy : -107.2974713959919768 Iter. 1: Coupled cluster CC2 energy : -107.2973122404889210 Iter. 2: Coupled cluster CC2 energy : -107.3005108460376675 Iter. 3: Coupled cluster CC2 energy : -107.3016505597395849 Iter. 4: Coupled cluster CC2 energy : -107.3015324102636896 Iter. 5: Coupled cluster CC2 energy : -107.3015168266776840 Iter. 6: Coupled cluster CC2 energy : -107.3015491123942411 Iter. 7: Coupled cluster CC2 energy : -107.3015537596784981 Iter. 8: Coupled cluster CC2 energy : -107.3015514004653710 Iter. 9: Coupled cluster CC2 energy : -107.3015513313931280 Iter. 10: Coupled cluster CC2 energy : -107.3015511661731409 Iter. 11: Coupled cluster CC2 energy : -107.3015511079663185 Iter. 12: Coupled cluster CC2 energy : -107.3015511362787890 Iter. 13: Coupled cluster CC2 energy : -107.3015511422308066 CC2 energy converged to within 0.10D-07 is -107.301551142231 Final 2-norm of the CC vector function: 8.41720321D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9908046130 Total MP2 energy: -107.2974713960 Total CC2 energy: -107.3015511422 +--------------------------------------------+ ! 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: 37954 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2251605416 6.1269300066 2 0.2782412514 7.5713295945 3 0.2835983568 7.7171038475 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.076390600623853 @@ 1 2 -107.023309890846789 @@ 1 3 -107.017952785456004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9106 % Double Excitation Contribution : 8.0894 % ||T1||/||T2|| : 3.3707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.825396 | | 1 1 | 2 2 | 58 | | 0.332191 | | 1 1 | 3 2 | 59 | | 0.276522 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.070447 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.064421 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.070447 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.064421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.191740 Printed all double excitations greater than 0.056884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1882 % Double Excitation Contribution : 7.8118 % ||T1||/||T2|| : 3.4353 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 | 113 | | -0.572089 | | 2 2 | 2 1 | 114 | | 0.323545 | | 3 3 | 1 1 | 144 | | 0.572089 | | 3 3 | 2 1 | 145 | | -0.323545 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.056175 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.062109 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.056175 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.062109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.192029 Printed all double excitations greater than 0.055899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1050 % Double Excitation Contribution : 8.8950 % ||T1||/||T2|| : 3.2004 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 | 113 | | 0.596469 | | 2 2 | 2 1 | 114 | | -0.292447 | | 3 3 | 1 1 | 144 | | 0.596469 | | 3 3 | 2 1 | 145 | | -0.292447 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.063611 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.063611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.190898 Printed all double excitations greater than 0.059649 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2241980095 6.1007381744 2 0.2737415267 7.4488858571 3 0.2770569475 7.5391030466 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.077353132776963 @@ 1 2 -107.027809615537691 @@ 1 3 -107.024494194726302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7797 % Double Excitation Contribution (+/-): 1.1729 % / 2.0474 % ||T1||/||T2|| : 5.4821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.840438 | | 1 1 | 2 2 | 58 | | 0.344944 | | 1 1 | 3 2 | 59 | | 0.282761 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | -0.007676 | | 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.009047 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009325 | | 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | 0.008733 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.009855 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.008568 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.013057 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008814 | | 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | 0.009708 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009161 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.008635 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.012416 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.013084 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.018105 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.018136 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.009139 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.028406 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.012135 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.016680 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008968 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.021663 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.027042 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.012717 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.010942 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.008451 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.010748 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | -0.008727 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.007564 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.009021 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.017147 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.019332 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.023276 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026318 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.032751 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.035797 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.020584 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.022756 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029952 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.032767 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.016659 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.017972 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.016108 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.016865 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.008022 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008137 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.011157 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.012405 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.008589 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.008327 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.008156 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.009239 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.007796 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.009874 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.011919 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.013604 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.007453 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.008780 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.011640 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.012907 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.007877 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.008941 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.010115 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010924 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.007609 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.008537 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.009759 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.010604 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.017147 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.019332 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.023276 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026318 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.032751 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.035797 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.020584 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.022756 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029952 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.032767 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.016659 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.017972 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.016108 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.016865 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.008022 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008137 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.011157 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.012405 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.008589 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.008327 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.008156 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.009239 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.007796 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.009874 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.011919 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.013604 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.007453 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.008780 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.011640 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.012907 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.007877 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.008941 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.010115 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010924 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.007609 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.008537 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.009759 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.010604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196753 Printed all double excitations greater than 0.007178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3338 % Double Excitation Contribution (+/-): 1.0674 % / 1.5988 % ||T1||/||T2|| : 6.0421 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 | 113 | | 0.566208 | | 2 2 | 2 1 | 114 | | -0.344780 | | 3 3 | 1 1 | 144 | | 0.566208 | | 3 3 | 2 1 | 145 | | -0.344780 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.007327 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007916 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.007248 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007573 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.007879 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008166 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.009826 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.010545 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009769 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.010178 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015665 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016611 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008402 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008891 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.006729 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.008427 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.008753 | | 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | -0.006546 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011405 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012172 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006874 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007291 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.014165 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.014926 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008252 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008660 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.006819 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007218 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.007327 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007916 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.007248 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.007573 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007879 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008166 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.009826 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.010545 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.009769 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.010178 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015665 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.016611 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008402 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008891 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.006729 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.008427 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.008753 | | 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | -0.006546 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011405 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012172 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006874 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007291 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014165 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.014926 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008252 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008660 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.006819 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.007218 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.011544 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.025263 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014534 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024418 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.014832 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013124 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008314 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007266 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011384 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007263 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013954 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007725 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007900 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.023857 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022012 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.010013 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.024411 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.021935 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.014341 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012546 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019548 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021269 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.011689 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.012907 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.010110 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011383 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.006677 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007479 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022012 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.010013 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017850 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.014508 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.009857 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.010388 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010978 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012073 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006645 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006834 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.024411 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.021935 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.014508 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.009857 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008776 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014341 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012546 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.010388 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.019548 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021269 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010978 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012073 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011689 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012907 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006645 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.010110 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011383 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006834 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.006677 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007479 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.011544 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.025263 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.014534 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.024418 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.014832 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013124 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008314 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007266 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.011384 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007263 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013954 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.007725 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.197316 Printed all double excitations greater than 0.006531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1857 % Double Excitation Contribution (+/-): 0.8360 % / 1.9783 % ||T1||/||T2|| : 5.8764 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 | 113 | | 0.580369 | | 2 2 | 2 1 | 114 | | -0.336111 | | 3 3 | 1 1 | 144 | | -0.580369 | | 3 3 | 2 1 | 145 | | 0.336111 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.007518 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008176 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.007306 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007920 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.007980 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008546 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010053 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.011040 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009920 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.010588 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016032 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.017210 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008111 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008827 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.006953 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.008609 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.009039 | | 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | -0.006750 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011703 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012553 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007197 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.014559 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.015366 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008065 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008502 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.007024 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007408 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.007518 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008176 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.007306 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.007920 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007980 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.008546 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.010053 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.011040 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.009920 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.010588 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.016032 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.017210 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.008111 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.008827 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.006953 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.008609 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.009039 | | 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.006750 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011703 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.012553 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007197 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.014559 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.015366 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008065 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008502 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | 0.007024 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.007408 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012289 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.026466 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015167 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.025239 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.015279 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013504 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008532 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007461 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011543 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007317 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013834 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007570 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007769 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.026791 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.009941 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024457 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.021464 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.027125 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.012189 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.015958 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.020616 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021674 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.012351 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.012999 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.010891 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011268 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.007329 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007264 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.009941 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024457 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.019382 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.009350 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.015391 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.011187 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011323 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011582 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.021464 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.027125 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.009350 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.015391 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.008910 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.012189 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.015958 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.011187 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.020616 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021674 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011323 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011582 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.012351 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.012999 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.010891 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011268 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.007329 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007264 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.012289 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.026466 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.015167 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.025239 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.015279 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013504 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008532 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.007461 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.011543 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.007317 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013834 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.007570 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.007769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.006710 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2145382750 5.8378834298 2 0.2898318177 7.8867249484 3 0.2941627634 8.0045759764 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.087012867193252 @@ 2 2 -107.011719324505094 @@ 2 3 -107.007388378785436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8014 % Double Excitation Contribution : 8.1986 % ||T1||/||T2|| : 3.3462 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 | 63 | | 0.824166 | | 1 2 | 2 1 | 64 | | 0.335683 | | 1 2 | 3 1 | 65 | | 0.269796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.061930 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.080629 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.070839 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.069627 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.062175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.191626 Printed all double excitations greater than 0.057267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0053 % Double Excitation Contribution : 7.9947 % ||T1||/||T2|| : 3.3924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.807371 | | 2 1 | 2 2 | 33 | | 0.459127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.072195 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.063686 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.070748 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.063132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.191839 Printed all double excitations greater than 0.056550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0035 % Double Excitation Contribution : 7.9965 % ||T1||/||T2|| : 3.3920 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 | 64 | | 0.704437 | | 1 2 | 3 1 | 65 | | -0.473842 | | 1 2 | 4 1 | 66 | | 0.302201 | | 1 2 | 7 1 | 69 | | 0.240580 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.073259 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.061157 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.061425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191837 Printed all double excitations greater than 0.056556 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2140497704 5.8245905415 2 0.2889037528 7.8614710162 3 0.2921484992 7.9497650585 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.087501371865173 @@ 2 2 -107.012647389464007 @@ 2 3 -107.009402643015179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0053 % Double Excitation Contribution (+/-): 0.9525 % / 2.0422 % ||T1||/||T2|| : 5.6915 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 | 63 | | 0.841126 | | 1 2 | 2 1 | 64 | | 0.352824 | | 1 2 | 3 1 | 65 | | 0.272075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.040173 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.036013 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.035479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.196983 Printed all double excitations greater than 0.034610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9117 % Double Excitation Contribution (+/-): 1.0702 % / 2.0181 % ||T1||/||T2|| : 5.6018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.820772 | | 2 1 | 2 2 | 33 | | 0.477415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036104 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.035887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0406 % Double Excitation Contribution (+/-): 0.9462 % / 2.0132 % ||T1||/||T2|| : 5.7263 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 | 63 | | -0.218756 | | 1 2 | 2 1 | 64 | | 0.710559 | | 1 2 | 3 1 | 65 | | -0.470082 | | 1 2 | 4 1 | 66 | | 0.324129 | | 1 2 | 7 1 | 69 | | 0.268709 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | -0.007173 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009118 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.012868 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.007768 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.010230 | | 2 1 1 1 | 3 27 2 2 | 34 83 | (-) 11022 | -0.009000 | | 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | -0.010376 | | 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.014553 | | 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.011987 | | 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.021715 | | 2 1 1 1 | 12 27 2 2 | 43 83 | (-) 11031 | -0.008650 | | 2 1 1 1 | 13 27 2 2 | 44 83 | (-) 11032 | -0.009718 | | 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | -0.009942 | | 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.014878 | | 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | 0.018724 | | 2 1 1 1 | 27 27 2 2 | 58 83 | (-) 11046 | 0.008898 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.012864 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.010735 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.009949 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.010774 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.012882 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.013951 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.019136 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.020432 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.010564 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.011444 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.016490 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.017641 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.010509 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.011328 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.008633 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.009267 | | 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | -0.010267 | | 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.012582 | | 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | -0.009201 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.012754 | | 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | -0.007474 | | 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | 0.007007 | | 2 1 1 1 | 27 32 2 2 | 58 88 | (+) 11716 | -0.009561 | | 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | -0.008034 | | 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.008573 | | 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.007076 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | -0.008626 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.008041 | | 2 1 1 1 | 4 35 1 2 | 4 91 | (+) 12064 | 0.011062 | | 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | -0.008350 | | 2 1 1 1 | 14 41 1 2 | 14 97 | (+) 12878 | 0.009223 | | 2 1 1 1 | 16 44 1 2 | 16 100 | (+) 13282 | -0.008872 | | 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.013820 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.009555 | | 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | 0.017705 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.011880 | | 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.007731 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.007563 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.008175 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.010650 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.010249 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.006991 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.008414 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.008718 | | 1 1 2 1 | 53 26 1 2 | 115 82 | (-) 10969 | -0.007873 | | 1 1 2 1 | 54 26 1 2 | 116 82 | (-) 10970 | 0.007068 | | 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.017473 | | 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.023139 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.033751 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.018756 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.029931 | | 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.019730 | | 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.015945 | | 1 1 2 1 | 37 27 1 2 | 99 83 | (-) 11087 | -0.007909 | | 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | 0.009765 | | 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.009443 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.014028 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.015812 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.009430 | | 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | -0.008495 | | 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.014250 | | 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.007103 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010291 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.012495 | | 1 1 2 1 | 50 29 1 2 | 112 85 | (+) 11368 | -0.008094 | | 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.007996 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | 0.008378 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | -0.009090 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.009829 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.012512 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | 0.007509 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | -0.007972 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.010354 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.011745 | | 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.012863 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.007133 | | 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.006999 | | 1 1 2 1 | 8 41 1 2 | 70 97 | (+) 12934 | -0.007914 | | 1 1 2 1 | 48 42 1 2 | 110 98 | (+) 13108 | -0.009154 | | 4 1 3 1 | 3 26 1 2 | 121 82 | (-) 10975 | 0.010124 | | 4 1 3 1 | 4 26 1 2 | 122 82 | (-) 10976 | -0.007899 | | 4 1 3 1 | 13 26 1 2 | 131 82 | (-) 10985 | 0.008211 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.018532 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.020011 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | 0.027107 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.030823 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | 0.014737 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.015947 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | 0.024316 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.026609 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.016161 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.017388 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.012755 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.013918 | | 4 1 3 1 | 14 27 1 2 | 132 83 | (+) 11120 | -0.008328 | | 4 1 3 1 | 14 27 1 2 | 132 83 | (-) 11120 | 0.008786 | | 4 1 3 1 | 16 27 1 2 | 134 83 | (+) 11122 | -0.007930 | | 4 1 3 1 | 16 27 1 2 | 134 83 | (-) 11122 | 0.008388 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.012239 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.015944 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.023544 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.013218 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.020203 | | 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | 0.008504 | | 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.008179 | | 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.019909 | | 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.013351 | | 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | 0.007623 | | 4 2 3 2 | 16 4 1 1 | 134 116 | (+) 15544 | 0.008445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.006881 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2145382750 5.8378834298 2 0.2898318177 7.8867249484 3 0.2941627634 8.0045759764 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.087012867193309 @@ 3 2 -107.011719324505080 @@ 3 3 -107.007388378785464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8014 % Double Excitation Contribution : 8.1986 % ||T1||/||T2|| : 3.3462 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 | 79 | | 0.824166 | | 1 3 | 2 1 | 80 | | 0.335683 | | 1 3 | 3 1 | 81 | | 0.269796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.069627 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.062175 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.061930 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.080629 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.070839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.191626 Printed all double excitations greater than 0.057267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0053 % Double Excitation Contribution : 7.9947 % ||T1||/||T2|| : 3.3924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.807371 | | 3 1 | 2 2 | 33 | | 0.459127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.070748 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.063132 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.072195 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.063686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.191839 Printed all double excitations greater than 0.056550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0035 % Double Excitation Contribution : 7.9965 % ||T1||/||T2|| : 3.3920 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 | 80 | | 0.704437 | | 1 3 | 3 1 | 81 | | -0.473842 | | 1 3 | 4 1 | 82 | | 0.302201 | | 1 3 | 7 1 | 85 | | 0.240580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.061425 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.073259 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.061157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191837 Printed all double excitations greater than 0.056556 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2140497704 5.8245905415 2 0.2889037528 7.8614710162 3 0.2921484992 7.9497650585 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.087501371865230 @@ 3 2 -107.012647389464021 @@ 3 3 -107.009402643015207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0053 % Double Excitation Contribution (+/-): 0.9525 % / 2.0422 % ||T1||/||T2|| : 5.6915 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 | 79 | | 0.841126 | | 1 3 | 2 1 | 80 | | 0.352824 | | 1 3 | 3 1 | 81 | | 0.272075 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.035479 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.040173 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.036013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.196983 Printed all double excitations greater than 0.034610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9117 % Double Excitation Contribution (+/-): 1.0702 % / 2.0181 % ||T1||/||T2|| : 5.6018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.820772 | | 3 1 | 2 2 | 33 | | 0.477415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.035887 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0406 % Double Excitation Contribution (+/-): 0.9462 % / 2.0132 % ||T1||/||T2|| : 5.7263 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 | 79 | | -0.218756 | | 1 3 | 2 1 | 80 | | 0.710559 | | 1 3 | 3 1 | 81 | | -0.470082 | | 1 3 | 4 1 | 82 | | 0.324129 | | 1 3 | 7 1 | 85 | | 0.268709 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.008175 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.010249 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.006991 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.008718 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | -0.007173 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009118 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.012868 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.007768 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.010230 | | 3 1 1 1 | 4 48 1 2 | 4 104 | (-) 13806 | -0.009000 | | 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | -0.010376 | | 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.014553 | | 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.011987 | | 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.021715 | | 3 1 1 1 | 13 48 1 2 | 13 104 | (-) 13815 | -0.008650 | | 3 1 1 1 | 14 48 1 2 | 14 104 | (-) 13816 | -0.009718 | | 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | -0.009942 | | 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.014878 | | 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | 0.018724 | | 3 1 1 1 | 28 48 1 2 | 28 104 | (-) 13830 | 0.008898 | | 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.015812 | | 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.020011 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.030823 | | 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.015947 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.009430 | | 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | -0.008495 | | 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.014250 | | 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.007103 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010291 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.012495 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.012864 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.010735 | | 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | -0.009090 | | 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.012512 | | 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | -0.007972 | | 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.011745 | | 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | -0.010267 | | 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.012582 | | 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | -0.009201 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.012754 | | 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | -0.007474 | | 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | 0.007007 | | 3 1 1 1 | 28 53 1 2 | 28 109 | (+) 14500 | -0.009561 | | 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | -0.008034 | | 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.008573 | | 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.007076 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.026609 | | 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.017388 | | 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.013918 | | 4 1 2 1 | 9 48 1 2 | 71 104 | (-) 13873 | 0.008786 | | 4 1 2 1 | 11 48 1 2 | 73 104 | (-) 13875 | 0.008388 | | 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.012863 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.007133 | | 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.006999 | | 1 1 3 1 | 7 47 1 2 | 85 103 | (-) 13753 | -0.007873 | | 1 1 3 1 | 8 47 1 2 | 86 103 | (-) 13754 | 0.007068 | | 1 1 3 1 | 13 47 1 2 | 91 103 | (-) 13759 | 0.010124 | | 1 1 3 1 | 14 47 1 2 | 92 103 | (-) 13760 | -0.007899 | | 1 1 3 1 | 23 47 1 2 | 101 103 | (-) 13769 | 0.008211 | | 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.017473 | | 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.023139 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.033751 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.018756 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.029931 | | 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.019730 | | 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.015945 | | 1 1 3 1 | 22 48 1 2 | 100 104 | (-) 13902 | -0.007909 | | 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | 0.009765 | | 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.009443 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.010774 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.013951 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.020432 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.011444 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.017641 | | 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.011328 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.009267 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.012239 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.015944 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.023544 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.013218 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.020203 | | 1 1 3 1 | 4 50 1 2 | 82 106 | (+) 14152 | -0.008094 | | 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.007996 | | 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | 0.008504 | | 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.008179 | | 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | -0.008626 | | 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.008041 | | 1 1 3 1 | 30 55 1 2 | 108 111 | (+) 14848 | 0.011062 | | 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | -0.008350 | | 3 2 1 2 | 9 6 2 1 | 40 118 | (+) 15718 | -0.007914 | | 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.013820 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.009555 | | 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.019909 | | 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.013351 | | 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | 0.007623 | | 1 2 3 2 | 40 5 1 1 | 118 117 | (+) 15662 | 0.009223 | | 1 2 3 2 | 2 7 1 1 | 80 119 | (+) 15892 | -0.009154 | | 1 2 3 2 | 42 8 1 1 | 120 120 | (+) 16066 | -0.008872 | | 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | 0.017705 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.011880 | | 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.007731 | | 1 2 3 2 | 26 25 1 1 | 104 137 | (+) 18328 | 0.008445 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.010650 | | 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | -0.027107 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.008414 | | 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | -0.024316 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.016490 | | 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.010354 | | 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.012755 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.008633 | | 4 1 1 2 | 12 52 2 1 | 28 114 | (+) 33966 | 0.007930 | | 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.014028 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.009949 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.019136 | | 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.009829 | | 3 1 2 2 | 10 49 1 1 | 42 111 | (+) 33698 | 0.008328 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.007563 | | 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.018532 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.012882 | | 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | -0.008378 | | 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | -0.014737 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.010564 | | 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | -0.007509 | | 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.016161 | | 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.010509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.006881 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2782414203 7.5713341907 2 0.2794618336 7.6045433266 3 0.3445363892 9.3753120615 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.023309721940279 @@ 4 2 -107.022089308612891 @@ 4 3 -106.957014753006661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8827 % Double Excitation Contribution : 8.1173 % ||T1||/||T2|| : 3.3644 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 | 64 | | 0.571148 | | 2 3 | 2 1 | 65 | | -0.323013 | | 3 2 | 1 1 | 33 | | 0.571135 | | 3 2 | 2 1 | 34 | | -0.323005 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.057139 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.057141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.191711 Printed all double excitations greater than 0.056982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1286 % Double Excitation Contribution : 7.8714 % ||T1||/||T2|| : 3.4211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.574302 | | 2 3 | 2 1 | 65 | | 0.320318 | | 3 2 | 1 1 | 33 | | 0.574456 | | 3 2 | 2 1 | 34 | | -0.320405 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.056831 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.056816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.191967 Printed all double excitations greater than 0.056112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5729 % Double Excitation Contribution : 8.4271 % ||T1||/||T2|| : 3.2964 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 | 64 | | 0.342099 | | 2 3 | 2 1 | 65 | | 0.554198 | | 3 2 | 1 1 | 33 | | 0.342245 | | 3 2 | 2 1 | 34 | | 0.554443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019098 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.012381 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.015510 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.012623 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | -0.012852 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.027346 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.041241 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.054148 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.033686 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.012779 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.012845 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012153 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021555 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023230 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.038123 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.019006 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.031519 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.020412 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.016321 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.047418 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.028153 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.025478 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012546 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015835 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013847 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.024223 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.037248 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.047765 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.030279 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.011682 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.015903 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.012704 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.022718 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015228 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019176 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019808 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.033682 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.015901 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.027741 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.018116 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014161 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.015222 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.016272 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.020373 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.020533 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.032546 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.013123 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.017985 | | 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | 0.012133 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.024482 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.029505 | | 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.014317 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.041942 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.024399 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.022342 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.014411 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.012283 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012682 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.015895 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.012700 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.022712 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021554 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023217 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.038101 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.018997 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.031510 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.020403 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.016313 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.015215 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.016264 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.020362 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.020523 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.032531 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.013117 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.017976 | | 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | 0.012128 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.024471 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.029491 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.041226 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.054121 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.033670 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.047395 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.028140 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.025466 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012540 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015828 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013842 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015221 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019088 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.012375 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.015503 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.012618 | | 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.014311 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.024216 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012150 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.011679 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019174 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019798 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033663 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.015893 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.027734 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.018108 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014154 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | -0.012847 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.037232 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.047742 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.030264 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.041921 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.024387 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.022332 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.014405 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.012278 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.027337 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012681 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.012777 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.012842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.191387 Printed all double excitations greater than 0.011612 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2770552777 7.5390576089 2 0.2792187213 7.5979279041 3 0.3440936138 9.3632635295 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.024495864531701 @@ 4 2 -107.022332420925210 @@ 4 3 -106.957457528425067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1857 % Double Excitation Contribution (+/-): 0.8360 % / 1.9783 % ||T1||/||T2|| : 5.8764 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 | 64 | | 0.580366 | | 2 3 | 2 1 | 65 | | -0.336175 | | 3 2 | 1 1 | 33 | | 0.580329 | | 3 2 | 2 1 | 34 | | -0.336152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014556 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015364 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.007022 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.007407 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010125 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014312 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009630 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.007516 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008174 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014211 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019464 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.028444 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016565 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024906 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015113 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013241 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008272 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007350 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013460 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007428 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007399 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009261 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009355 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012628 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008878 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007305 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007918 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007979 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008545 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010053 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011039 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009920 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010588 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016033 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017211 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.006953 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.008609 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.009039 | | 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | -0.006750 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011703 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012553 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012574 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009936 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017274 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.021463 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.025140 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012190 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014559 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.020617 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022009 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012351 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013162 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.010889 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011528 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007327 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007521 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008113 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008829 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007199 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008066 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008504 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011324 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011962 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.007305 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.007919 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007980 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008545 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010053 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011040 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009921 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.010589 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016034 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017212 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014212 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019466 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.028446 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016567 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024907 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015114 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013242 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008273 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007351 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008113 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008829 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007199 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008067 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008505 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010126 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.014313 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009631 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013460 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007428 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007400 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.006954 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.008609 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.009040 | | 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | -0.006750 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.011704 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012554 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014557 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015365 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007023 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007407 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009937 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.021465 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009356 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012190 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.012351 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.010890 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.007517 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008175 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012575 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017275 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.025142 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014560 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022011 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013163 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011529 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007521 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009262 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012629 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008878 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011963 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020618 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011325 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.006710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0535 % Double Excitation Contribution (+/-): 0.8665 % / 2.0800 % ||T1||/||T2|| : 5.7392 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 | 64 | | -0.588936 | | 2 3 | 2 1 | 65 | | 0.329142 | | 3 2 | 1 1 | 33 | | 0.589037 | | 3 2 | 2 1 | 34 | | -0.329197 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014809 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015631 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.007140 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.007532 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008894 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011292 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014583 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009822 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.007644 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008316 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016426 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020833 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.029366 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017110 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025417 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015396 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013488 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008416 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007480 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013323 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007302 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007295 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009613 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009541 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012580 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009003 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007452 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.008067 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008136 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008705 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010243 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011257 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010108 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010778 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016334 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017527 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.007082 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.008756 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.009191 | | 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | -0.006884 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011907 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012771 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013091 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010440 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017868 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.022325 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.025763 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012652 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014882 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.021294 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022325 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012619 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013362 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011149 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011685 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007519 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007601 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007984 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008676 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007078 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007929 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008355 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011508 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011661 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.007451 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.008065 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008134 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008703 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010241 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011255 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.010106 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.010776 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016331 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.017524 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.016424 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020830 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.029361 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.017107 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025413 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.015393 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013486 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008415 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007478 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.007983 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.008674 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007077 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007927 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008354 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011290 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014581 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009820 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013322 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007301 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007294 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.007081 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.008755 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.009189 | | 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | 0.006883 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011905 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012769 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014807 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015628 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.007139 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.007531 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010438 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022321 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.009539 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012649 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012617 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011148 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.007643 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008315 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013090 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017866 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025758 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014879 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.022321 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.013360 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011683 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007600 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009611 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012578 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009002 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011659 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008894 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.021291 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011507 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197031 Printed all double excitations greater than 0.006866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8220 % Double Excitation Contribution (+/-): 1.0051 % / 2.1729 % ||T1||/||T2|| : 5.5196 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 | 64 | | 0.361423 | | 2 3 | 2 1 | 65 | | 0.562618 | | 3 2 | 1 1 | 33 | | 0.361032 | | 3 2 | 2 1 | 34 | | 0.561985 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009532 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010085 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | -0.007205 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.007848 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.015426 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.018007 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.027230 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.016033 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010030 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014395 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.020186 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010706 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016657 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010737 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008617 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023958 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.014264 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012864 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.008069 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.013841 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015981 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.021543 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.023996 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.009072 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.014306 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007667 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008371 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.011221 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011981 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007497 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008051 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008780 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.022738 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012600 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016912 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.017845 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010979 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009077 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.013571 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014665 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008834 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009526 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007479 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.007679 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.007375 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.008222 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.009439 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.010304 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009520 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010371 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.015246 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.016462 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.008595 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.009089 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.011475 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.012380 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.014114 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.014925 | | 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | 0.007242 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.019705 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.021186 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.011466 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.012358 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.010554 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.011274 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | -0.007228 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.007347 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007673 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008377 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.011234 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.011995 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010050 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014410 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.020203 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010713 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.016678 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010751 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008627 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.007689 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.007384 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.008231 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.009449 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.010316 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.009530 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.010381 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.015261 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.016477 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.008604 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.009098 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.011488 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.012394 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.014131 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.014943 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.018034 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.027262 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.016051 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023982 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.014280 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012879 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.008079 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007507 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008061 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009543 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010097 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | -0.007215 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.007858 | | 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | 0.007252 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.022766 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.013858 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016925 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.021569 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010988 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.009082 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008845 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.011480 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.010566 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008796 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012615 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.017859 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009084 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014683 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009539 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007489 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.016003 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.024024 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.014321 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.021207 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.012372 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.011287 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.007357 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.015443 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013588 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.019725 | | 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | 0.007237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.007131 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -107.3015511422308066 Iter. 1: Coupled cluster CCSD energy : -107.2874778944087808 Iter. 2: Coupled cluster CCSD energy : -107.2909081150933446 Iter. 3: Coupled cluster CCSD energy : -107.2927423381771064 Iter. 4: Coupled cluster CCSD energy : -107.2925702911200148 Iter. 5: Coupled cluster CCSD energy : -107.2925115034488925 Iter. 6: Coupled cluster CCSD energy : -107.2924993129712448 Iter. 7: Coupled cluster CCSD energy : -107.2924908576125631 Iter. 8: Coupled cluster CCSD energy : -107.2924863746920465 Iter. 9: Coupled cluster CCSD energy : -107.2924868186469780 Iter. 10: Coupled cluster CCSD energy : -107.2924868332229948 Iter. 11: Coupled cluster CCSD energy : -107.2924868959711375 Iter. 12: Coupled cluster CCSD energy : -107.2924869185216039 Iter. 13: Coupled cluster CCSD energy : -107.2924869060733073 Iter. 14: Coupled cluster CCSD energy : -107.2924868915821293 Iter. 15: Coupled cluster CCSD energy : -107.2924868880407558 CCSD energy converged to within 0.10D-07 is -107.292486888041 Final 2-norm of the CC vector function: 8.77584494D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9908046130 Total RSTAR energy: -107.3015511422 Total CCSD energy: -107.2924868880 +--------------------------------------------+ ! 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: 37954 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 0.2660795257 7.2403922046 2 0.3104572517 8.4479715580 3 0.3259148929 8.8685953707 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.026407362328058 @@ 1 2 -106.982029636295707 @@ 1 3 -106.966571995132981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3428 % Double Excitation Contribution : 4.6572 % ||T1||/||T2|| : 4.5246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.814600 | | 1 1 | 2 2 | 58 | | 0.369155 | | 1 1 | 3 2 | 59 | | 0.281894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.046426 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.046734 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.046734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.043161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2094 % Double Excitation Contribution : 4.7906 % ||T1||/||T2|| : 4.4580 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 | 113 | | -0.541593 | | 2 2 | 2 1 | 114 | | 0.363688 | | 3 3 | 1 1 | 144 | | 0.541593 | | 3 3 | 2 1 | 145 | | -0.363688 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | -0.009915 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009158 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.012876 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.010386 | | 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.010620 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.009569 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.011800 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.012577 | | 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | -0.009166 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.022052 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | -0.014219 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | -0.012106 | | 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | 0.009462 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009321 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.017532 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.012217 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.022446 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.015164 | | 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | 0.011268 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.009915 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009158 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.012876 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.010386 | | 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | -0.010620 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.009569 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.011800 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.012577 | | 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | 0.009166 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.022052 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.014219 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.012106 | | 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | -0.009462 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.009321 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.017532 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.012217 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.022446 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.015164 | | 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | -0.011268 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.015804 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.033459 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.040740 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.026006 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.040357 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.024761 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.023464 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.012041 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015666 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013589 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.010187 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.015894 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.030861 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.022025 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.028237 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.015043 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.016324 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.011004 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.011614 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.014584 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.015310 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.010841 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.009668 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.024493 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.014760 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.029458 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.018910 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.017283 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.008859 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.011904 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.010276 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.009668 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.013077 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.019086 | | 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | 0.011091 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.011617 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.024493 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.013077 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.014760 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.029458 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.019086 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.018910 | | 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.011091 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.017283 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.011617 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.008859 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.011904 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.010276 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.015804 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.033459 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.040740 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.026006 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.040357 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.024761 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.023464 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.012041 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.015666 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.013589 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.010187 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.015894 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.030861 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.022025 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.028237 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.015043 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.016324 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.011004 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.011614 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.014584 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.015310 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.010841 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010673 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010732 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.010732 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.008755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0718 % Double Excitation Contribution : 4.9282 % ||T1||/||T2|| : 4.3922 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 | 113 | | 0.598816 | | 2 2 | 2 1 | 114 | | -0.310184 | | 3 3 | 1 1 | 144 | | 0.598816 | | 3 3 | 2 1 | 145 | | -0.310184 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.010747 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.010037 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.014023 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.011335 | | 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | -0.011650 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.009344 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.009793 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.012086 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.013180 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.023543 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.010831 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.009283 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.012788 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | 0.010411 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.018885 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.009708 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.024401 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012275 | | 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | -0.012376 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.010747 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.010037 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.014023 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.011335 | | 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | -0.011650 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.009344 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.009793 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.012086 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.013180 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.023543 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.010831 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.009283 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.012788 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.010411 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.018885 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.009708 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.024401 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.012275 | | 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | -0.012376 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.017339 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.033894 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.041781 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.026373 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.042817 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.027158 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.025338 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013106 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017028 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.015139 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.011323 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.013377 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.023467 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.016895 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.021962 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.012308 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.013145 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.009023 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.028111 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.027146 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.032995 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.020576 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.032918 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.020881 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.018964 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.009658 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.012871 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.011417 | | 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | 0.009037 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.027146 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.021288 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.017922 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.013206 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.016455 | | 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.009060 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.009657 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.032995 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.017922 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.020576 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.013206 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.032918 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.016455 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.020881 | | 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.009060 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.018964 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.009657 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.009658 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012871 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.011417 | | 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.009037 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.017339 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.033894 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.041781 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.026373 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.042817 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.027158 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.025338 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.013106 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017028 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.015139 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.011323 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.013377 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.023467 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.016895 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.021962 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.012308 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.013145 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.009023 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.011752 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.011752 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.011752 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.011752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195010 Printed all double excitations greater than 0.008880 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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 0.2635297940 7.1710104763 2 0.3017909835 8.2121504032 3 0.3073264354 8.3627777110 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.028957094004369 @@ 1 2 -106.990695904537262 @@ 1 3 -106.985160452660892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3654 % Double Excitation Contribution (+/-): 0.4819 % / 1.1527 % ||T1||/||T2|| : 7.7575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.812886 | | 1 1 | 2 2 | 58 | | 0.379193 | | 1 1 | 3 2 | 59 | | 0.284548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.005966 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006359 | | 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | 0.005823 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | 0.006073 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.007470 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.006894 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.010424 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.007196 | | 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | 0.007842 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007714 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.007321 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.006820 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.007962 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.011172 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.011694 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.006183 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.020530 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.008598 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.012388 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.007382 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.017238 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023108 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | 0.005759 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.005175 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.011824 | | 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | 0.006712 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.005460 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.009495 | | 1 1 1 1 | 14 2 2 2 | 70 58 | (-) 2473 | 0.005720 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.007923 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.010726 | | 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.005511 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | -0.006876 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.006327 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.008265 | | 1 1 1 1 | 18 6 2 2 | 74 62 | (-) 2763 | -0.005579 | | 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | -0.005937 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008110 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009479 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011759 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.013877 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.017805 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.020958 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.011731 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.013826 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.019257 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.023382 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.011062 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.013339 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011136 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013269 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.005675 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.006595 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008023 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010316 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005974 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006521 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005802 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007807 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.006423 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.007762 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.009736 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.006380 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.008708 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.010946 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.006197 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.006203 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.006139 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.007089 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.005417 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.006838 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.008207 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.005501 | | 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | -0.005937 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008110 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009479 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011759 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.013877 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.017805 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.020958 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.011731 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.013826 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.019257 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.023382 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.011062 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.013339 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011136 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013269 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.005675 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.006595 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008023 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010316 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005974 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006521 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005802 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007807 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.006423 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.007762 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.009736 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.006380 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.008708 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.010946 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.006197 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.006203 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.006139 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.007089 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.005417 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.006838 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.008207 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.005501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.005114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5820 % Double Excitation Contribution (+/-): 0.5012 % / 0.9167 % ||T1||/||T2|| : 8.3381 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 | 113 | | 0.516469 | | 2 2 | 2 1 | 114 | | -0.378784 | | 2 2 | 3 1 | 115 | | -0.216571 | | 3 3 | 1 1 | 144 | | 0.516469 | | 3 3 | 2 1 | 145 | | -0.378784 | | 3 3 | 3 1 | 146 | | -0.216571 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006032 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.004860 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.005025 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.004948 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.005401 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.005426 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.005948 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.009114 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.010431 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006408 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007328 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.005190 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.005760 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.004870 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.007118 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.008329 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005515 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006318 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009142 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.010679 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006844 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007875 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005387 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006032 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.004860 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | 0.005025 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.004948 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.005401 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.005426 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.005948 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.009114 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.010431 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006408 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007328 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.005190 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.005760 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.004870 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.007118 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.008329 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005515 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006318 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009142 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010679 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006844 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007875 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.005387 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005282 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.013896 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.008574 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.017695 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011585 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.010777 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005636 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007398 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006447 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.004931 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007875 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.005084 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012338 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007624 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007812 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005656 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005630 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.010702 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011485 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.013715 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.011105 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.008605 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.006746 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012701 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.013729 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007625 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.008897 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.006961 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008134 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005633 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004866 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011485 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.011537 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011161 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.006255 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.008088 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009721 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009535 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.004885 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.005675 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005328 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.005900 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.013715 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.011105 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.011161 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.006255 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009221 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.005530 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006009 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008605 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.006746 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.008088 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.005530 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.005235 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.012701 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.013729 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009721 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009535 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006009 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007625 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008897 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.004885 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.005675 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.006961 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008134 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.005328 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.005900 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005633 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004866 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.005282 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.013896 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.008574 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.017695 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.011585 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010777 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005636 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007398 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006447 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.004931 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.007875 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.005084 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012338 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.007624 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007812 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005656 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005630 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.005110 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005110 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005110 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | -0.005110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 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 : 8.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4946 % Double Excitation Contribution (+/-): 0.3480 % / 1.1574 % ||T1||/||T2|| : 8.0888 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 | 113 | | 0.537747 | | 2 2 | 2 1 | 114 | | -0.374908 | | 3 3 | 1 1 | 144 | | -0.537747 | | 3 3 | 2 1 | 145 | | 0.374908 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.004918 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006393 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005158 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.005278 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.005005 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.005872 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.005426 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.006286 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.009264 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.010991 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006050 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007410 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.005242 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.006052 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.004930 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.007278 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.008740 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005278 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006354 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009375 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011184 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006575 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007883 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005614 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.004918 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006393 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.005158 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.005278 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.005005 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.005872 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.005426 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.006286 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.009264 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.010991 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.006050 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.007410 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.005242 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.006052 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.004930 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.007278 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.008740 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005278 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006354 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009375 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.011184 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006575 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007883 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.005614 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005776 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.014904 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009142 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.018657 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.012145 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011296 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005897 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007732 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006739 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.005130 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008200 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.005221 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012489 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007619 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007830 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005645 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005305 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.012776 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.013570 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.010344 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016322 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.006183 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010330 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012293 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.015647 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007771 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009511 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007034 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008828 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.004909 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005940 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.005099 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.013570 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.013209 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.005631 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012696 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.009187 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.008270 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011349 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.005873 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.004952 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006389 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.010344 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.016322 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.005631 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012696 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.009891 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.006077 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.006448 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.006183 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.010330 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.009187 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.006077 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.005712 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012293 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.015647 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.008270 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011349 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.006448 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.007771 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.009511 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.005873 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007034 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008828 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.004952 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006389 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.004909 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005940 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.005099 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.005776 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014904 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.009142 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.018657 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.012145 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.011296 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.005897 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007732 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006739 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | -0.005130 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008200 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.005221 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012489 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.007619 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.007830 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005645 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005305 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.005327 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005268 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005268 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 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: 36046 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 0.2503214180 6.8115922823 2 0.3274425821 8.9101659092 3 0.3294914302 8.9659179023 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.042165469999347 @@ 2 2 -106.965044305906147 @@ 2 3 -106.962995457794236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1247 % Double Excitation Contribution : 4.8753 % ||T1||/||T2|| : 4.4172 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 | 63 | | 0.816350 | | 1 2 | 2 1 | 64 | | 0.367487 | | 1 2 | 3 1 | 65 | | 0.275257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.053488 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.059175 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.046031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.195064 Printed all double excitations greater than 0.044160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3632 % Double Excitation Contribution : 4.6368 % ||T1||/||T2|| : 4.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.747358 | | 2 1 | 2 2 | 33 | | 0.512788 | | 2 1 | 3 2 | 34 | | 0.240932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.043325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.195308 Printed all double excitations greater than 0.043066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2600 % Double Excitation Contribution : 4.7400 % ||T1||/||T2|| : 4.4830 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 | 63 | | -0.220975 | | 1 2 | 2 1 | 64 | | 0.655048 | | 1 2 | 3 1 | 65 | | -0.481752 | | 1 2 | 4 1 | 66 | | 0.319675 | | 1 2 | 7 1 | 69 | | 0.285981 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.044434 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.047286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043543 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.2477824194 6.7425026146 2 0.3251540200 8.8478909650 3 0.3258585602 8.8670624802 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.044704468645619 @@ 2 2 -106.967332868063266 @@ 2 3 -106.966628327821766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3923 % Double Excitation Contribution (+/-): 0.4065 % / 1.2013 % ||T1||/||T2|| : 7.8230 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 | 63 | | 0.815544 | | 1 2 | 2 1 | 64 | | 0.388123 | | 1 2 | 3 1 | 65 | | 0.270865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.026039 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.029165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4337 % Double Excitation Contribution (+/-): 0.4302 % / 1.1361 % ||T1||/||T2|| : 7.9274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.754398 | | 2 1 | 2 2 | 33 | | 0.536331 | | 2 1 | 3 2 | 34 | | 0.259573 | | 2 1 | 4 2 | 35 | | 0.203061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005412 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007078 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006312 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005644 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009792 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005796 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.006412 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005318 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007116 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007192 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.007971 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.005546 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.012076 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.014710 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.019544 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.008573 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.011969 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.017573 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021623 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.010962 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012957 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.010093 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.012040 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.005132 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.005923 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007283 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.009263 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.005799 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.006178 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | -0.005264 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.007016 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.007698 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.008838 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.010920 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.012568 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.016899 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.019630 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.010381 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.012052 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017809 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021467 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.010932 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012940 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010079 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.011985 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.005089 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.005904 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007135 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.009183 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005737 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.006180 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.005171 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.007005 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005751 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.006803 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.007798 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.013387 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.005351 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008395 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011362 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015108 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007757 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.008587 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.008415 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013338 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.005155 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.009331 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.012206 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015413 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.006603 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008036 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.007297 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.008746 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.006442 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006862 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005655 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005603 | | 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | 0.005511 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006764 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.006683 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008298 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.010462 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.010532 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.005634 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.019462 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.008127 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.010639 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.007573 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.015632 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.021162 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.010603 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.006759 | | 1 1 2 1 | 35 42 1 1 | 97 42 | (-) 5591 | 0.005023 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.005021 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.005636 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006904 | | 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | -0.005017 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005400 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.006291 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.008008 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.009285 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.011552 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.013605 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.008107 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.009344 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012612 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.015248 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.006643 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.008116 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.007295 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.008648 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.005377 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.006784 | | 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | -0.005008 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.005965 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007178 | | 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | 0.005736 | | 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005416 | | 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | 0.006128 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.005261 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.006490 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005674 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.005006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4341 % Double Excitation Contribution (+/-): 0.3942 % / 1.1717 % ||T1||/||T2|| : 7.9285 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 | 63 | | -0.268193 | | 1 2 | 2 1 | 64 | | 0.649987 | | 1 2 | 3 1 | 65 | | -0.481805 | | 1 2 | 4 1 | 66 | | 0.346748 | | 1 2 | 7 1 | 69 | | 0.322694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.005408 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.005765 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.005857 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.009297 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.005912 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.009919 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | 0.005937 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.005920 | | 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | -0.005708 | | 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.007982 | | 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.006791 | | 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.013676 | | 2 1 1 1 | 12 27 2 2 | 43 83 | (-) 11031 | -0.005584 | | 2 1 1 1 | 13 27 2 2 | 44 83 | (-) 11032 | -0.006038 | | 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | -0.007090 | | 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.010129 | | 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | 0.013351 | | 2 1 1 1 | 27 27 2 2 | 58 83 | (-) 11046 | 0.006511 | | 2 1 1 1 | 29 27 2 2 | 60 83 | (-) 11048 | -0.005011 | | 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | -0.005746 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.011387 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.010235 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.005296 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.006725 | | 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | -0.006287 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.005644 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.006901 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.007964 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.011024 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.012621 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.006458 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.007593 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.011285 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.013345 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.007495 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.008943 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.006342 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.007717 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.005093 | | 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | -0.007124 | | 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.010089 | | 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | -0.007224 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.011944 | | 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | -0.007399 | | 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | 0.007266 | | 2 1 1 1 | 16 30 2 2 | 47 86 | (-) 11437 | 0.005130 | | 2 1 1 1 | 20 34 1 2 | 20 90 | (-) 11946 | -0.005698 | | 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | -0.008659 | | 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.005437 | | 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.010141 | | 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.008013 | | 2 1 1 1 | 28 34 1 2 | 28 90 | (-) 11954 | 0.006161 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | 0.005193 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | -0.008139 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | 0.006063 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.008436 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (+) 11984 | 0.005491 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.006963 | | 2 1 1 1 | 4 35 1 2 | 4 91 | (+) 12064 | 0.005673 | | 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | -0.005178 | | 2 1 1 1 | 14 41 1 2 | 14 97 | (+) 12878 | 0.005825 | | 2 1 1 1 | 16 44 1 2 | 16 100 | (+) 13282 | -0.005808 | | 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.008311 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.006554 | | 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | 0.011105 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.008471 | | 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.005944 | | 2 1 1 1 | 7 48 1 2 | 7 104 | (+) 13809 | 0.005083 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006773 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.006969 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.006682 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.007481 | | 1 1 2 1 | 53 26 1 2 | 115 82 | (-) 10969 | -0.005718 | | 1 1 2 1 | 54 26 1 2 | 116 82 | (-) 10970 | 0.005275 | | 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.008852 | | 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.012835 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.020368 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.012348 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.022632 | | 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.015745 | | 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.013486 | | 1 1 2 1 | 37 27 1 2 | 99 83 | (-) 11087 | -0.006996 | | 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | 0.008828 | | 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.008703 | | 1 1 2 1 | 42 27 1 2 | 104 83 | (-) 11092 | -0.005992 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.006141 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.007473 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.005457 | | 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | -0.005551 | | 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.009999 | | 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.005209 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.007890 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.010068 | | 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | -0.005022 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | 0.005028 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | -0.005872 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.006421 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.009007 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | -0.005811 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.007640 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.009908 | | 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | -0.005813 | | 1 1 2 1 | 11 30 1 2 | 73 86 | (-) 11463 | 0.005681 | | 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.006498 | | 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.006812 | | 1 1 2 1 | 52 33 1 2 | 114 89 | (-) 11906 | 0.006313 | | 1 1 2 1 | 48 42 1 2 | 110 98 | (+) 13108 | -0.005022 | | 4 1 3 1 | 3 26 1 2 | 121 82 | (-) 10975 | 0.007831 | | 4 1 3 1 | 4 26 1 2 | 122 82 | (-) 10976 | -0.006039 | | 4 1 3 1 | 13 26 1 2 | 131 82 | (-) 10985 | 0.006386 | | 4 1 3 1 | 14 26 1 2 | 132 82 | (-) 10986 | 0.005208 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.008753 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.010264 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | 0.013752 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.017176 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | 0.007858 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.009475 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | 0.014559 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.018039 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.010532 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.012644 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.008180 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.010313 | | 4 1 3 1 | 12 27 1 2 | 130 83 | (-) 11118 | -0.005216 | | 4 1 3 1 | 14 27 1 2 | 132 83 | (+) 11120 | -0.005379 | | 4 1 3 1 | 14 27 1 2 | 132 83 | (-) 11120 | 0.006746 | | 4 1 3 1 | 16 27 1 2 | 134 83 | (+) 11122 | -0.005509 | | 4 1 3 1 | 16 27 1 2 | 134 83 | (-) 11122 | 0.006707 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.006869 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.009820 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.015785 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.009633 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.017201 | | 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | 0.006801 | | 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | -0.005622 | | 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.007171 | | 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.011347 | | 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.008484 | | 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | 0.005469 | | 1 2 2 2 | 56 5 1 1 | 118 117 | (-) 15662 | 0.006373 | | 4 2 3 2 | 16 4 1 1 | 134 116 | (+) 15544 | 0.005313 | | 1 3 2 3 | 22 21 1 1 | 84 164 | (-) 21926 | -0.006373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.005005 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.2503214180 6.8115922823 2 0.3274425821 8.9101659092 3 0.3294914302 8.9659179023 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.042165469999318 @@ 3 2 -106.965044305906147 @@ 3 3 -106.962995457794207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1247 % Double Excitation Contribution : 4.8753 % ||T1||/||T2|| : 4.4172 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 | 79 | | 0.816350 | | 1 3 | 2 1 | 80 | | 0.367487 | | 1 3 | 3 1 | 81 | | 0.275257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.046031 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.053488 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.059175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.195064 Printed all double excitations greater than 0.044160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3632 % Double Excitation Contribution : 4.6368 % ||T1||/||T2|| : 4.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.747358 | | 3 1 | 2 2 | 33 | | 0.512788 | | 3 1 | 3 2 | 34 | | 0.240932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.043325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.195308 Printed all double excitations greater than 0.043066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2600 % Double Excitation Contribution : 4.7400 % ||T1||/||T2|| : 4.4830 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 | 79 | | -0.220975 | | 1 3 | 2 1 | 80 | | 0.655048 | | 1 3 | 3 1 | 81 | | -0.481752 | | 1 3 | 4 1 | 82 | | 0.319675 | | 1 3 | 7 1 | 85 | | 0.285981 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.044434 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.047286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043543 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.2477824194 6.7425026146 2 0.3251540200 8.8478909650 3 0.3258585602 8.8670624802 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.044704468645591 @@ 3 2 -106.967332868063266 @@ 3 3 -106.966628327821738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3923 % Double Excitation Contribution (+/-): 0.4065 % / 1.2013 % ||T1||/||T2|| : 7.8230 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 | 79 | | 0.815544 | | 1 3 | 2 1 | 80 | | 0.388123 | | 1 3 | 3 1 | 81 | | 0.270865 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.026039 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.029165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4337 % Double Excitation Contribution (+/-): 0.4302 % / 1.1361 % ||T1||/||T2|| : 7.9274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.754398 | | 3 1 | 2 2 | 33 | | 0.536331 | | 3 1 | 3 2 | 34 | | 0.259573 | | 3 1 | 4 2 | 35 | | 0.203061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005416 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007078 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006312 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005644 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009792 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005796 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.006412 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005318 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007116 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007192 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.008838 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.012568 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.019630 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.012052 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021467 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012940 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.011985 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.005904 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.009183 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.006180 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.007005 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.007971 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.005546 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.012076 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.014710 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.019544 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.008573 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.011969 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017573 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021623 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.010962 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012957 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.010093 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.012040 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.005132 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.005923 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007283 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.009263 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005799 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.006178 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.005264 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.007016 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005751 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.006803 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.007798 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.013387 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.005351 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008395 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011362 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015108 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007757 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.006291 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.009285 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013605 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.009344 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015248 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008116 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.008648 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.006442 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006862 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005603 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005655 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006764 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006784 | | 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | -0.005008 | | 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | 0.005511 | | 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005412 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.006683 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008298 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.010462 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.010532 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.005634 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.019462 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.008127 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.010639 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.007573 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.015632 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.021162 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.010603 | | 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | 0.006128 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.006759 | | 1 1 3 1 | 19 42 1 1 | 97 42 | (-) 5591 | 0.005023 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.005021 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.008587 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.008415 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.013338 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.005155 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.009331 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.012206 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.015413 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.006603 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.008036 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.007297 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.008746 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.005636 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.006904 | | 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | -0.005017 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.006490 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007056 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.005965 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007178 | | 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | 0.005736 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.017809 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.010932 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.010079 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.005089 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007135 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.005737 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | 0.005171 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005400 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.008008 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.011552 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.008107 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012612 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.006643 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.007295 | | 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.005377 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.007698 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.010920 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.016899 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.010381 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.005261 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.005006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4341 % Double Excitation Contribution (+/-): 0.3942 % / 1.1717 % ||T1||/||T2|| : 7.9285 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 | 79 | | -0.268193 | | 1 3 | 2 1 | 80 | | 0.649987 | | 1 3 | 3 1 | 81 | | -0.481805 | | 1 3 | 4 1 | 82 | | 0.346748 | | 1 3 | 7 1 | 85 | | 0.322694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.006969 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.007481 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.005857 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.009297 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.005912 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.009919 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | 0.005937 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.005920 | | 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | -0.005708 | | 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.007982 | | 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.006791 | | 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.013676 | | 3 1 1 1 | 13 48 1 2 | 13 104 | (-) 13815 | -0.005584 | | 3 1 1 1 | 14 48 1 2 | 14 104 | (-) 13816 | -0.006038 | | 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | -0.007090 | | 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.010129 | | 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | 0.013351 | | 3 1 1 1 | 28 48 1 2 | 28 104 | (-) 13830 | 0.006511 | | 3 1 1 1 | 30 48 1 2 | 30 104 | (-) 13832 | -0.005011 | | 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.007473 | | 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.010264 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.017176 | | 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.009475 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.005457 | | 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | -0.005551 | | 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.009999 | | 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.005209 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.007890 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.010068 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.011387 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.010235 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.005296 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.006725 | | 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | -0.006287 | | 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | -0.005872 | | 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.009007 | | 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | -0.005811 | | 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.009908 | | 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | -0.005813 | | 3 1 1 1 | 12 51 1 2 | 12 107 | (-) 14216 | 0.005681 | | 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | -0.007124 | | 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.010089 | | 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | -0.007224 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.011944 | | 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | -0.007399 | | 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | 0.007266 | | 3 1 1 1 | 17 51 2 2 | 48 107 | (-) 14252 | 0.005130 | | 3 1 1 1 | 21 55 1 2 | 21 111 | (-) 14761 | -0.005698 | | 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | -0.008659 | | 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.005437 | | 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.010141 | | 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.008013 | | 3 1 1 1 | 29 55 1 2 | 29 111 | (-) 14769 | 0.006161 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.018039 | | 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.012644 | | 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.010313 | | 4 1 2 1 | 7 48 1 2 | 69 104 | (-) 13871 | -0.005216 | | 4 1 2 1 | 9 48 1 2 | 71 104 | (-) 13873 | 0.006746 | | 4 1 2 1 | 11 48 1 2 | 73 104 | (-) 13875 | 0.006707 | | 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | -0.005022 | | 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.006498 | | 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.006812 | | 1 1 3 1 | 44 35 1 2 | 122 91 | (-) 12182 | -0.006373 | | 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.005408 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.005765 | | 1 1 3 1 | 7 47 1 2 | 85 103 | (-) 13753 | -0.005718 | | 1 1 3 1 | 8 47 1 2 | 86 103 | (-) 13754 | 0.005275 | | 1 1 3 1 | 13 47 1 2 | 91 103 | (-) 13759 | 0.007831 | | 1 1 3 1 | 14 47 1 2 | 92 103 | (-) 13760 | -0.006039 | | 1 1 3 1 | 23 47 1 2 | 101 103 | (-) 13769 | 0.006386 | | 1 1 3 1 | 24 47 1 2 | 102 103 | (-) 13770 | 0.005208 | | 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.008852 | | 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.012835 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.020368 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.012348 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.022632 | | 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.015745 | | 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.013486 | | 1 1 3 1 | 22 48 1 2 | 100 104 | (-) 13902 | -0.006996 | | 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | 0.008828 | | 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.008703 | | 1 1 3 1 | 27 48 1 2 | 105 104 | (-) 13907 | -0.005992 | | 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | -0.005746 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.005644 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.007964 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.012621 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.007593 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.013345 | | 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.008943 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.007717 | | 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.005093 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.006869 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.009820 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.015785 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.009633 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.017201 | | 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | 0.006801 | | 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | -0.005622 | | 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.007171 | | 1 1 3 1 | 6 54 1 2 | 84 110 | (-) 14690 | 0.006313 | | 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | -0.008139 | | 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.008436 | | 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.006963 | | 1 1 3 1 | 30 55 1 2 | 108 111 | (+) 14848 | 0.005673 | | 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | -0.005178 | | 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.008311 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.006554 | | 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.011347 | | 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.008484 | | 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | 0.005469 | | 1 2 3 2 | 40 5 1 1 | 118 117 | (+) 15662 | 0.005825 | | 1 2 3 2 | 2 7 1 1 | 80 119 | (+) 15892 | -0.005022 | | 1 2 3 2 | 42 8 1 1 | 120 120 | (+) 16066 | -0.005808 | | 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | 0.011105 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.008471 | | 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.005944 | | 1 2 3 2 | 33 12 1 1 | 111 124 | (+) 16593 | 0.005083 | | 1 2 3 2 | 26 25 1 1 | 104 137 | (+) 18328 | 0.005313 | | 1 2 3 2 | 10 26 1 1 | 88 138 | (-) 18446 | -0.006373 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006773 | | 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | -0.013752 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.006682 | | 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | -0.014559 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.011285 | | 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.007640 | | 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | -0.006063 | | 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.008180 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.006342 | | 4 1 1 2 | 12 52 2 1 | 28 114 | (+) 33966 | 0.005509 | | 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.006141 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.011024 | | 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.006421 | | 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | -0.005193 | | 3 1 2 2 | 10 49 1 1 | 42 111 | (+) 33698 | 0.005379 | | 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.008753 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.006901 | | 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | -0.005028 | | 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | -0.007858 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.006458 | | 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.010532 | | 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.007495 | | 2 1 3 2 | 26 40 1 1 | 89 102 | (+) 32899 | -0.005491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.005005 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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 0.3104584148 8.4480032054 2 0.3117433608 8.4829683645 3 0.3840536281 10.4506308324 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.982028473276657 @@ 4 2 -106.980743527281689 @@ 4 3 -106.908433259904427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0714 % Double Excitation Contribution : 4.9286 % ||T1||/||T2|| : 4.3920 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 | 64 | | 0.541206 | | 2 3 | 2 1 | 65 | | -0.363419 | | 3 2 | 1 1 | 33 | | 0.541205 | | 3 2 | 2 1 | 34 | | -0.363418 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010724 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010664 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010664 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010724 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.009908 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009152 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022429 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011259 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012460 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.016874 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.024010 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.016298 | | 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | -0.009171 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.012368 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012448 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.008931 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012866 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.010379 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.010612 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016921 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023367 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.035779 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.022442 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038864 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.024593 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.023036 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011918 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015479 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013560 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.010189 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.026175 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.015006 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015660 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010791 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011312 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014891 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019898 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.014017 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.010844 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010443 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.009562 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.011791 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.012568 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.022036 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012098 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009314 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.017519 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014667 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019726 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.029408 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.018295 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.030901 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019046 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017681 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.008966 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012069 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010286 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.009159 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.014209 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.009455 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012208 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015153 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021114 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.011110 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012261 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.009562 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.011791 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.012568 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.022036 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016921 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023367 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.035779 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.022442 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038864 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.024593 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.023036 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011918 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015480 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013560 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.010189 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.009159 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.014209 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.009455 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012208 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015153 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.016874 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024010 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.016298 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.026175 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.015006 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.015660 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010791 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012098 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009314 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.017519 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022429 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011259 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011312 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.010844 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.010443 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.009908 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009152 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012866 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.010379 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.010612 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014667 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019726 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029408 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.018295 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.030901 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019046 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017681 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.008966 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012069 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010286 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.014891 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.019898 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.014017 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021114 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.011110 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.012261 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012460 | | 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | -0.009171 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012368 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012448 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.008931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.195009 Printed all double excitations greater than 0.008880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3002 % Double Excitation Contribution : 4.6998 % ||T1||/||T2|| : 4.5030 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 | 64 | | -0.543679 | | 2 3 | 2 1 | 65 | | 0.362196 | | 3 2 | 1 1 | 33 | | 0.543678 | | 3 2 | 2 1 | 34 | | -0.362196 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010791 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010791 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010791 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010791 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.009928 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009160 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022538 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011316 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.008733 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.014405 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.022630 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.015422 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.010191 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011586 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012911 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.010412 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.010658 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.014516 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.021804 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.035068 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.021930 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038703 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.024639 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.022995 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011908 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015460 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013577 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.010183 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025615 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.014852 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015413 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010633 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010975 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014405 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019523 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.013682 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.010191 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010177 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.009601 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.011865 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.012624 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.022146 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012153 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009370 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.017605 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014516 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019562 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.029321 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.018240 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.030980 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019175 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017758 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.009017 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012146 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010357 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.009137 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.014177 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.009440 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012186 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015121 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.020949 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.011144 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012195 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.009601 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.011865 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012624 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.022146 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.014516 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.021804 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.035068 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.021930 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.038703 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.024639 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.022995 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011908 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015460 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013577 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.010183 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.009137 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.014177 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.009440 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012186 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015121 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.014405 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.022630 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.015422 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025615 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.014852 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015413 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010633 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.012153 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009370 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.017605 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022538 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.011316 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010975 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.010191 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010177 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.009928 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009160 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012911 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.010412 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.010658 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.014516 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.019562 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.029321 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.018240 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030980 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.019175 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.017758 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.009017 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012146 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.010357 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.014405 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019523 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.013682 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.020949 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.011144 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012195 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.008733 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.010191 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.195244 Printed all double excitations greater than 0.008672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2299 % Double Excitation Contribution : 4.7701 % ||T1||/||T2|| : 4.4681 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 | 64 | | 0.405970 | | 2 3 | 2 1 | 65 | | 0.519612 | | 3 2 | 1 1 | 33 | | 0.406020 | | 3 2 | 2 1 | 34 | | 0.519678 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | 0.010293 | | 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | -0.010255 | | 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | -0.010254 | | 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | -0.010291 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.016874 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.009462 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.008807 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.012269 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.010098 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | -0.010249 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.013529 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023499 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.033712 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.022306 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.011888 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.009591 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.013716 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.009664 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.009629 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.009930 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012591 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.015115 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.026793 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.015116 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.028994 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019978 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.017134 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.008868 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011289 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010936 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.037279 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.023125 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.022287 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011547 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015023 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012877 | | 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.009882 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010651 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.020304 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.027390 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018577 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.008779 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.011241 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.010121 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.017159 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.012828 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.010781 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.011577 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021780 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.011341 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.022628 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015970 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.012898 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.009166 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.010929 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.012335 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.021047 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.012177 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.017180 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.021774 | | 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.011075 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.029623 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.017665 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.017225 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.008748 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.011782 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009736 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.010222 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.010120 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.017157 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012589 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.015113 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.026790 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.015114 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.028990 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.019976 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.017132 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.008867 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011288 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010935 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.009165 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.010928 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.012334 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.021044 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012175 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.017177 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.021771 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023497 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.033707 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.022303 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.037275 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.023122 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.022284 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011545 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015021 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012876 | | 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.009881 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.012827 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.016872 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.009461 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.008806 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.012267 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.010097 | | 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.011074 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010650 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.009663 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.009628 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.008778 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.011239 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.009928 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010780 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.011576 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021777 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.011340 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.022625 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015968 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.012896 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | -0.010248 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020302 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.027386 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018574 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.029619 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017662 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.017222 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.008747 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.011781 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009734 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.013527 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.010222 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.011887 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.009590 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.013715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.195172 Printed all double excitations greater than 0.008736 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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 0.3073252945 8.3627466649 2 0.3113307959 8.4717419035 3 0.3831882876 10.4270837176 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.985161593583769 @@ 4 2 -106.981156092147046 @@ 4 3 -106.909298600478479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4946 % Double Excitation Contribution (+/-): 0.3480 % / 1.1574 % ||T1||/||T2|| : 8.0887 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 | 64 | | 0.537742 | | 2 3 | 2 1 | 65 | | -0.374916 | | 3 2 | 1 1 | 33 | | 0.537740 | | 3 2 | 2 1 | 34 | | -0.374915 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.005268 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005327 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005327 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.005268 | | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.004917 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009376 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011184 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.005614 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007266 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011594 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007836 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005525 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006502 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006394 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005158 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.005278 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007098 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010676 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017249 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010800 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019148 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012210 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011401 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005913 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007690 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006734 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005080 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013255 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007758 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008000 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005564 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005943 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.005631 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009303 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.006573 | | 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | 0.005250 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.005005 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.005871 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.005426 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.006285 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.009264 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.010991 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.005241 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.006051 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007279 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008741 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005676 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008668 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010344 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.013979 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.006183 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.008671 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012294 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015155 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007772 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009444 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007034 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008722 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.004908 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005980 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005102 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006050 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007411 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.004931 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005278 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006355 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006575 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007884 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008270 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010587 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.005735 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.004952 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006221 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.005005 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.005871 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.005426 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.006285 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.009264 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.010991 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007098 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010676 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017249 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010801 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019148 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012210 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011401 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005913 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007690 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006734 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.005080 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006050 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.007411 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.004931 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005278 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006355 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006575 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007884 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007266 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011594 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007836 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013255 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007758 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008000 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005564 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.005241 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.006051 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007279 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008741 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009376 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011184 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.005614 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010344 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.005631 | | 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | 0.005250 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.006183 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007772 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007034 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.004952 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.004917 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006394 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005158 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.005278 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005676 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008668 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013979 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.008671 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015155 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009444 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008722 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.005980 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005102 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005943 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009303 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.006573 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010587 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.005735 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006221 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.005525 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006502 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012294 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008270 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.004908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 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 : 8.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4205 % Double Excitation Contribution (+/-): 0.3605 % / 1.2190 % ||T1||/||T2|| : 7.8937 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 | 64 | | -0.551339 | | 2 3 | 2 1 | 65 | | 0.368438 | | 3 2 | 1 1 | 33 | | 0.551342 | | 3 2 | 2 1 | 34 | | -0.368437 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.005426 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005427 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005426 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005426 | | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.005050 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009581 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011433 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.005738 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006184 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008364 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012046 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.008129 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006074 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006299 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006552 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005287 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.005404 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008531 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011796 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018140 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011376 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019781 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012552 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011743 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006083 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007907 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006923 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005217 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013238 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007647 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007937 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005505 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006058 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.005791 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009276 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.006620 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.005111 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.006013 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.005549 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.006420 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.009476 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011242 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.005346 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.006172 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007433 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008933 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005918 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009013 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010933 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014441 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.006536 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.008942 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012917 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015533 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008064 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009652 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007338 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008914 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.005149 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006091 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005211 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.005909 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007239 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005153 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006214 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006421 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007702 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008495 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010417 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.005557 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005042 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006099 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.005111 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.006013 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.005549 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.006420 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.009476 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.011242 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008531 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011796 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.018140 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011376 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019780 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.012551 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011743 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006083 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007907 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006922 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | 0.005217 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.005909 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.007239 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005153 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006214 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006421 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007702 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.008364 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012046 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008129 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013238 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007647 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007937 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005505 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.005346 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.006172 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007433 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008933 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009581 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011432 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.005738 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010933 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.005791 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.006536 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008064 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007338 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005042 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | 0.005050 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.006552 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.005287 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.005404 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.005918 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009013 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014441 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.008942 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015533 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.009651 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008914 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006091 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.005211 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006058 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009276 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.006620 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010417 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.005557 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006099 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006184 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006074 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006299 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012917 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008495 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.005148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.005027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3944 % Double Excitation Contribution (+/-): 0.4037 % / 1.2019 % ||T1||/||T2|| : 7.8282 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 | 64 | | 0.428542 | | 2 3 | 2 1 | 65 | | 0.513066 | | 3 2 | 1 1 | 33 | | 0.428721 | | 3 2 | 2 1 | 34 | | 0.513317 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 49 2 1 1 | 127 2 | (-) 261 | 0.005085 | | 3 1 1 2 | 2 9 1 1 | 2 71 | (-) 9382 | -0.005082 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007474 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008891 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.006067 | | 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | 0.005069 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008100 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009726 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016525 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010212 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.005923 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.006792 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005233 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005664 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009282 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.014212 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.008547 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.015426 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010491 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009095 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.005976 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005762 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.018225 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.011458 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.010920 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005678 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007401 | | 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006350 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.007083 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007705 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010871 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013399 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008228 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.005507 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.005304 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.007778 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.009025 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.005641 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.006767 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011384 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.007723 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010398 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011578 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007319 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.006676 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.010413 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.012096 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007111 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008366 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.005643 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.006876 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.005417 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.005161 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.006127 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.008691 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.010437 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.005182 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.006040 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007038 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008514 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008990 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.010787 | | 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | 0.005486 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011624 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014419 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.007181 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.008775 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006716 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008413 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.005788 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.005302 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.007775 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009022 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005662 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009278 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014207 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.008544 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015420 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010487 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009092 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.005974 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005760 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.005414 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.005158 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.006124 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008686 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010432 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.005179 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.006037 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007034 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008509 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008985 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.010782 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009720 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.016517 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010207 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.018216 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011452 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.010914 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005676 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007398 | | 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006347 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.005638 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.006764 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007470 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008887 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.006064 | | 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | 0.005483 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011378 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007080 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010394 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010865 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.007316 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.005504 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007108 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007177 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.005641 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006712 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.005231 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.007720 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011574 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.006674 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.012091 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008362 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.006873 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007701 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013392 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008224 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014412 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008771 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008409 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.005786 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008097 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.005921 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.006789 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010408 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198388 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 : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -107.2924868880407558 Iter. 1: Coupled cluster CC3 energy : -107.3034294466231273 Iter. 2: Coupled cluster CC3 energy : -107.3027900979145244 Iter. 3: Coupled cluster CC3 energy : -107.3028960305450568 Iter. 4: Coupled cluster CC3 energy : -107.3029744758698882 Iter. 5: Coupled cluster CC3 energy : -107.3029827597180343 Iter. 6: Coupled cluster CC3 energy : -107.3029747182566211 Iter. 7: Coupled cluster CC3 energy : -107.3029752293721941 Iter. 8: Coupled cluster CC3 energy : -107.3029760701312227 Iter. 9: Coupled cluster CC3 energy : -107.3029758326766938 Iter. 10: Coupled cluster CC3 energy : -107.3029759040795170 Iter. 11: Coupled cluster CC3 energy : -107.3029759219963921 Iter. 12: Coupled cluster CC3 energy : -107.3029758973078032 Iter. 13: Coupled cluster CC3 energy : -107.3029758976027779 CC3 energy converged to within 0.10D-07 is -107.302975897603 Final 2-norm of the CC vector function: 1.36888128D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9908046130 Total RSTAR energy: -107.2924868880 Total CC3 energy: -107.3029758976 +--------------------------------------------+ ! 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: 37954 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= 0.325915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2613315533 7.1111933025 2 0.3091069299 8.4112274313 3 0.3212934538 8.7428396157 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.041644344322904 @@ 1 2 -106.993868967709176 @@ 1 3 -106.981682443794327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7527 % Double Excitation Contribution : 9.2473 % ||T1||/||T2|| : 3.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.795588 | | 1 1 | 2 2 | 58 | | 0.355702 | | 1 1 | 3 2 | 59 | | 0.281098 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.076001 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067906 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.076001 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.190528 Printed all double excitations greater than 0.060819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6941 % Double Excitation Contribution : 8.3059 % ||T1||/||T2|| : 3.3226 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 | 113 | | -0.531019 | | 2 2 | 2 1 | 114 | | 0.358244 | | 3 3 | 1 1 | 144 | | 0.531019 | | 3 3 | 2 1 | 145 | | -0.358244 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.061079 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.061079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9100 Printed all single excitations greater than 0.191514 Printed all double excitations greater than 0.057640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2828 % Double Excitation Contribution : 9.7172 % ||T1||/||T2|| : 3.0481 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 | 113 | | 0.576062 | | 2 2 | 2 1 | 114 | | -0.315513 | | 3 3 | 1 1 | 144 | | 0.576062 | | 3 3 | 2 1 | 145 | | -0.315513 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.063996 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.063996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.190034 Printed all double excitations greater than 0.062345 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= 0.321293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261346 7.111579 2 0.309112 8.411362 3 0.321309 8.743252 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.981667299943211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7724 % Double Excitation Contribution : 9.2276 % ||T1||/||T2|| : 3.1364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.795680 | | 1 1 | 2 2 | 58 | | 0.355725 | | 1 1 | 3 2 | 59 | | 0.281130 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.075866 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067846 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.075866 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.190549 Printed all double excitations greater than 0.060754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7069 % Double Excitation Contribution : 8.2931 % ||T1||/||T2|| : 3.3254 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 | 113 | | -0.531104 | | 2 2 | 2 1 | 114 | | 0.358199 | | 3 3 | 1 1 | 144 | | 0.531104 | | 3 3 | 2 1 | 145 | | -0.358199 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.061017 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.061017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9101 Printed all single excitations greater than 0.191527 Printed all double excitations greater than 0.057595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3032 % Double Excitation Contribution : 9.6968 % ||T1||/||T2|| : 3.0517 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 | 113 | | 0.576145 | | 2 2 | 2 1 | 114 | | -0.315515 | | 3 3 | 1 1 | 144 | | 0.576145 | | 3 3 | 2 1 | 145 | | -0.315515 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.063915 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.063915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.190056 Printed all double excitations greater than 0.062279 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= 0.309112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261383 7.112600 2 0.309123 8.411677 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 -106.993852452571431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8234 % Double Excitation Contribution : 9.1766 % ||T1||/||T2|| : 3.1460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.795916 | | 1 1 | 2 2 | 58 | | 0.355817 | | 1 1 | 3 2 | 59 | | 0.281197 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.075517 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067689 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.075517 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.190603 Printed all double excitations greater than 0.060586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7391 % Double Excitation Contribution : 8.2609 % ||T1||/||T2|| : 3.3325 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 | 113 | | -0.531247 | | 2 2 | 2 1 | 114 | | 0.358209 | | 3 3 | 1 1 | 144 | | 0.531247 | | 3 3 | 2 1 | 145 | | -0.358209 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.060846 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.060846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9102 Printed all single excitations greater than 0.191561 Printed all double excitations greater than 0.057484 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261539 7.116841 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261539 7.116848 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 -107.041436555380358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0120 % Double Excitation Contribution : 8.9880 % ||T1||/||T2|| : 3.1821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.796634 | | 1 1 | 2 2 | 58 | | 0.356396 | | 1 1 | 3 2 | 59 | | 0.281276 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.074206 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.067079 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.074206 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.067079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.190800 Printed all double excitations greater than 0.059960 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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= 0.307326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2595910767 7.0638325249 2 0.3022219182 8.2238767328 3 0.3068325334 8.3493379541 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.043384820928310 @@ 1 2 -107.000753979402987 @@ 1 3 -106.996143364215214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3855 % Double Excitation Contribution (+/-): 1.2870 % / 2.3275 % ||T1||/||T2|| : 5.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.809118 | | 1 1 | 2 2 | 58 | | 0.370463 | | 1 1 | 3 2 | 59 | | 0.288011 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.038362 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.038362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.196352 Printed all double excitations greater than 0.038023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3506 % Double Excitation Contribution (+/-): 1.1231 % / 1.5264 % ||T1||/||T2|| : 6.0617 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 | 113 | | 0.518413 | | 2 2 | 2 1 | 114 | | -0.376289 | | 2 2 | 3 1 | 115 | | -0.208833 | | 3 3 | 1 1 | 144 | | 0.518413 | | 3 3 | 2 1 | 145 | | -0.376289 | | 3 3 | 3 1 | 146 | | -0.208833 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007025 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.006833 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007146 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.007728 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008192 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008786 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.009169 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009030 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.009398 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.006748 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007044 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014286 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.015576 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009561 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010475 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007258 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.007753 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009497 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010758 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007116 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007918 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011150 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.012697 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008172 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009170 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007025 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.006833 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.007146 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007728 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008192 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008786 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.009169 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.009030 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.009398 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.006748 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007044 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014286 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.015576 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009561 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010475 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.007258 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007753 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009497 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010758 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007116 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007918 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011150 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012697 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008172 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009170 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008877 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.021715 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013110 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023464 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.013768 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012747 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007942 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012003 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007415 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016007 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008844 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009114 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006770 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.022771 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023091 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008058 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.024837 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.019334 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.015509 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.011459 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018786 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019646 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009494 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.011016 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008810 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010044 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023091 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008058 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021648 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.019058 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.010569 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.013520 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013708 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013304 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006824 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006571 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007175 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.024837 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.019334 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.019058 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.010569 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.013634 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008407 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007347 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015509 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.011459 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.013520 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008407 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007704 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018786 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019646 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013708 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013304 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007347 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009494 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.011016 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006824 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008810 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010044 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006571 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007175 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008877 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.021715 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013110 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023464 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013768 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012747 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007942 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.012003 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007415 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016007 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008844 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009114 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197333 Printed all double excitations greater than 0.006511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1861 % Double Excitation Contribution (+/-): 0.6961 % / 2.1178 % ||T1||/||T2|| : 5.8769 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 | 113 | | 0.536180 | | 2 2 | 2 1 | 114 | | -0.372161 | | 3 3 | 1 1 | 144 | | -0.536180 | | 3 3 | 2 1 | 145 | | 0.372161 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007413 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.006968 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007448 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.007951 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008528 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008911 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.009876 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009117 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.009889 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007213 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014587 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016327 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009198 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010610 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007339 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.008122 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009705 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011237 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006876 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007984 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011388 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013243 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007886 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009216 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007413 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.006968 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.007448 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007951 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.008528 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.008911 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009876 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.009117 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.009889 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.007213 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.014587 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.016327 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.009198 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.010610 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.007339 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008122 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.009705 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011237 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006876 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007984 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011388 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013243 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007886 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009216 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009599 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.023106 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013881 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024611 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.014357 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013296 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008262 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012462 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007609 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016236 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008857 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009160 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.024950 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008186 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.025201 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.019090 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.027557 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.011147 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.017354 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018393 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021943 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009836 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.011513 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008907 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010790 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008186 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.025201 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023098 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010117 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.020404 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.014480 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012111 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015332 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006798 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007665 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019090 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.027557 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010117 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.020404 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.013909 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008799 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007625 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.011147 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.017354 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.014480 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008799 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.008002 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018393 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021943 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012111 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015332 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007625 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.009836 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.011513 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.006798 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.008907 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010790 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007665 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009599 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.023106 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.013881 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024611 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.014357 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013296 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008262 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012462 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.007609 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016236 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.008857 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.006710 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= 0.306833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259585 7.063663 2 0.302217 8.223749 3 0.306828 8.349208 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.996148121595240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3855 % Double Excitation Contribution (+/-): 1.2870 % / 2.3275 % ||T1||/||T2|| : 5.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.809118 | | 1 1 | 2 2 | 58 | | 0.370464 | | 1 1 | 3 2 | 59 | | 0.288011 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.038362 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.038362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.196352 Printed all double excitations greater than 0.038023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3506 % Double Excitation Contribution (+/-): 1.1231 % / 1.5264 % ||T1||/||T2|| : 6.0617 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 | 113 | | 0.518414 | | 2 2 | 2 1 | 114 | | -0.376289 | | 2 2 | 3 1 | 115 | | -0.208833 | | 3 3 | 1 1 | 144 | | 0.518414 | | 3 3 | 2 1 | 145 | | -0.376289 | | 3 3 | 3 1 | 146 | | -0.208833 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007025 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.006833 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007146 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.007728 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008192 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008786 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.009169 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009030 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.009398 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.006748 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007044 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014286 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.015576 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009561 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010475 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007258 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.007753 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009497 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010758 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007116 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007918 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011150 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.012697 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008172 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009170 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007025 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.006833 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.007146 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007728 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008192 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008786 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.009169 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.009030 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.009398 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.006748 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007044 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014286 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.015576 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009561 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010475 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.007258 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007753 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009497 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010758 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007116 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007918 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011150 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012697 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008172 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009170 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008877 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.021715 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013110 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023464 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.013768 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012747 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007942 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012003 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007415 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016007 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008844 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009114 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006770 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.022771 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023091 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008058 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.024837 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.019334 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.015509 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.011459 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018786 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019646 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009494 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.011016 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008810 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010044 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023091 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008058 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021648 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.019058 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.010569 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.013520 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013708 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013304 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006824 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006571 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007175 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.024837 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.019334 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.019058 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.010569 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.013634 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008407 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007347 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015509 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.011459 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.013520 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008407 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007704 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018786 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019646 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013708 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013304 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007347 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009494 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.011016 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006824 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008810 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010044 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006571 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007175 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008877 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.021715 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013110 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023464 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013768 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012747 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007942 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.012003 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007415 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016007 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008844 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009114 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197333 Printed all double excitations greater than 0.006511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1861 % Double Excitation Contribution (+/-): 0.6961 % / 2.1178 % ||T1||/||T2|| : 5.8769 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 | 113 | | 0.536180 | | 2 2 | 2 1 | 114 | | -0.372161 | | 3 3 | 1 1 | 144 | | -0.536180 | | 3 3 | 2 1 | 145 | | 0.372161 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007413 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.006968 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007448 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.007951 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008528 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008911 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.009876 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009117 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.009889 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007213 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014587 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016327 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009198 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010610 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007339 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.008122 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009705 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011237 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006876 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007984 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011388 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013243 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007886 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009216 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007413 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.006968 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.007448 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007951 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.008528 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.008911 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009876 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.009117 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.009889 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.007213 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.014587 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.016327 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.009198 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.010610 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.007339 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008122 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.009705 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011237 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006876 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007984 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011388 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013243 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007886 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009216 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009599 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.023106 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013881 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024611 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.014357 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013296 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008262 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012462 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007609 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016236 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008857 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009160 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.024950 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008186 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.025201 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.019090 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.027557 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.011147 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.017354 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018393 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021943 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009836 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.011513 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008907 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010790 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008186 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.025201 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023098 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010117 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.020404 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.014480 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012111 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015332 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006798 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007665 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019090 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.027557 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010117 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.020404 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.013909 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008799 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007625 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.011147 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.017354 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.014480 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008799 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.008002 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018393 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021943 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012111 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015332 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007625 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.009836 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.011513 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.006798 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.008907 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010790 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007665 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009599 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.023106 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.013881 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024611 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.014357 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013296 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008262 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012462 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.007609 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016236 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.008857 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.006710 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= 0.302217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259615 7.064470 2 0.302227 8.224002 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.000749367290453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3952 % Double Excitation Contribution (+/-): 1.2830 % / 2.3218 % ||T1||/||T2|| : 5.1711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.809170 | | 1 1 | 2 2 | 58 | | 0.370452 | | 1 1 | 3 2 | 59 | | 0.288023 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.038290 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.038290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.196362 Printed all double excitations greater than 0.037973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3554 % Double Excitation Contribution (+/-): 1.1205 % / 1.5241 % ||T1||/||T2|| : 6.0674 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 | 113 | | 0.518443 | | 2 2 | 2 1 | 114 | | -0.376290 | | 2 2 | 3 1 | 115 | | -0.208825 | | 3 3 | 1 1 | 144 | | 0.518443 | | 3 3 | 2 1 | 145 | | -0.376290 | | 3 3 | 3 1 | 146 | | -0.208825 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007022 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.006820 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.007133 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.007714 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008178 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008769 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.009154 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.009017 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.009386 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.006740 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007037 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014269 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.015559 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009551 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010467 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007251 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.007747 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009490 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010751 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007112 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007914 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011144 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.012692 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008168 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009168 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007022 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.006820 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.007133 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007714 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008178 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008769 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.009154 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.009017 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.009386 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.006740 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007037 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014269 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.015559 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009551 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010467 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.007251 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007747 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009490 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010751 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007112 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007914 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011144 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012692 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008168 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009168 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008862 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.021682 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013093 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023448 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.013763 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012743 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007941 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011989 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007408 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015997 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008841 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009111 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006766 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.022720 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023048 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008042 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.024797 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.019302 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.015489 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.011443 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018769 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019630 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009488 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.011011 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008807 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010041 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023048 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008042 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021614 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.019033 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.010554 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.013504 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013698 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013295 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006822 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006569 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007173 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.024797 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.019302 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.019033 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.010554 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.013622 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008400 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007344 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015489 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.011443 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.013504 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008400 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007696 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018769 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019630 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013698 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013295 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007344 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009488 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.011011 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006822 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008807 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010041 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006569 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007173 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008862 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.021682 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013093 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023448 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013763 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012743 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007941 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.011989 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007408 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015997 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008841 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009111 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197338 Printed all double excitations greater than 0.006505 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259720 7.067354 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259722 7.067389 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 -107.043254122273183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4750 % Double Excitation Contribution (+/-): 1.2467 % / 2.2783 % ||T1||/||T2|| : 5.2315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.809392 | | 1 1 | 2 2 | 58 | | 0.370686 | | 1 1 | 3 2 | 59 | | 0.288038 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.037689 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.037689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037550 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.329491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2473811333 6.7315830643 2 0.3244690356 8.8292515916 3 0.3278575644 8.9214581521 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.055594764311962 @@ 2 2 -106.978506862015138 @@ 2 3 -106.975118333162570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8528 % Double Excitation Contribution : 9.1472 % ||T1||/||T2|| : 3.1516 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 | 63 | | 0.796844 | | 1 2 | 2 1 | 64 | | 0.357758 | | 1 2 | 3 1 | 65 | | 0.272981 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.083344 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.077589 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.074293 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.065566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3629 % Double Excitation Contribution : 8.6371 % ||T1||/||T2|| : 3.2524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.741965 | | 2 1 | 2 2 | 33 | | 0.510542 | | 2 1 | 3 2 | 34 | | 0.233133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.070037 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062371 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.069003 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191168 Printed all double excitations greater than 0.058778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4257 % Double Excitation Contribution : 8.5743 % ||T1||/||T2|| : 3.2654 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 | 63 | | -0.213476 | | 1 2 | 2 1 | 64 | | 0.652872 | | 1 2 | 3 1 | 65 | | -0.478463 | | 1 2 | 4 1 | 66 | | 0.325173 | | 1 2 | 7 1 | 69 | | 0.283580 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.068189 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.061872 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.058880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.191234 Printed all double excitations greater than 0.058564 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= 0.327858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247386 6.731722 2 0.324472 8.829340 3 0.327859 8.921495 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.975116977511149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8588 % Double Excitation Contribution : 9.1412 % ||T1||/||T2|| : 3.1527 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 | 63 | | 0.796869 | | 1 2 | 2 1 | 64 | | 0.357782 | | 1 2 | 3 1 | 65 | | 0.272985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.083307 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.077570 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.074255 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.065548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.190640 Printed all double excitations greater than 0.060469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3684 % Double Excitation Contribution : 8.6316 % ||T1||/||T2|| : 3.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.742006 | | 2 1 | 2 2 | 33 | | 0.510524 | | 2 1 | 3 2 | 34 | | 0.233145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.070003 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062353 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.068969 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191174 Printed all double excitations greater than 0.058759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4310 % Double Excitation Contribution : 8.5690 % ||T1||/||T2|| : 3.2665 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 | 63 | | -0.213499 | | 1 2 | 2 1 | 64 | | 0.652879 | | 1 2 | 3 1 | 65 | | -0.478467 | | 1 2 | 4 1 | 66 | | 0.325180 | | 1 2 | 7 1 | 69 | | 0.283597 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.068156 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.061855 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.058850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.191239 Printed all double excitations greater than 0.058546 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= 0.324472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247394 6.731945 2 0.324480 8.829555 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.978495717912807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8715 % Double Excitation Contribution : 9.1285 % ||T1||/||T2|| : 3.1551 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 | 63 | | 0.796932 | | 1 2 | 2 1 | 64 | | 0.357802 | | 1 2 | 3 1 | 65 | | 0.273006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.083227 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.077532 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.074169 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.065508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.190653 Printed all double excitations greater than 0.060427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3799 % Double Excitation Contribution : 8.6201 % ||T1||/||T2|| : 3.2559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.742078 | | 2 1 | 2 2 | 33 | | 0.510526 | | 2 1 | 3 2 | 34 | | 0.233162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.069928 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062318 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.068893 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.191186 Printed all double excitations greater than 0.058720 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247540 6.735919 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247541 6.735922 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 -107.055435297979287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1362 % Double Excitation Contribution : 8.8638 % ||T1||/||T2|| : 3.2065 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 | 63 | | 0.798141 | | 1 2 | 2 1 | 64 | | 0.358329 | | 1 2 | 3 1 | 65 | | 0.273301 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.081554 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076746 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.072235 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.190931 Printed all double excitations greater than 0.059544 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.325859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2457855409 6.6881647857 2 0.3228121280 8.7841648419 3 0.3248785146 8.8403940826 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.057190356738374 @@ 2 2 -106.980163769628774 @@ 2 3 -106.978097382992260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7184 % Double Excitation Contribution (+/-): 0.9529 % / 2.3287 % ||T1||/||T2|| : 5.4289 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 | 63 | | 0.811187 | | 1 2 | 2 1 | 64 | | 0.379942 | | 1 2 | 3 1 | 65 | | 0.274245 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.041539 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.039012 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.037765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196691 Printed all double excitations greater than 0.036230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8114 % Double Excitation Contribution (+/-): 1.0054 % / 2.1832 % ||T1||/||T2|| : 5.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.753828 | | 2 1 | 2 2 | 33 | | 0.532878 | | 2 1 | 3 2 | 34 | | 0.250464 | | 2 1 | 4 2 | 35 | | 0.200418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009145 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007811 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011526 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007320 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007347 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007548 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017457 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.011814 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024103 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.028185 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.034764 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.016115 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.020974 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026938 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031332 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.013929 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015950 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012961 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014887 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008129 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010260 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.017356 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.018233 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023293 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024619 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.032302 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.034958 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.019638 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.021097 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027216 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031184 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.013795 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015938 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012930 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014822 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007892 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010154 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009335 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010493 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.011446 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.018498 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010802 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013896 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.017362 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007685 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011032 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016293 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.015596 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.022777 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.009020 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015262 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.018237 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021624 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.008181 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.009542 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009271 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010654 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007985 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007386 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007305 | | 2 1 1 1 | 1 46 2 1 | 32 46 | (-) 6062 | -0.007234 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007311 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.007251 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.007991 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.011598 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.014099 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.016640 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.016006 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.008626 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.027719 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.010934 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.013942 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.009206 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.019479 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.024600 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.010410 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007836 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007670 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011518 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012232 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015987 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.017000 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.021172 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.023185 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.014309 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.015325 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.018683 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.021490 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.008064 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.009662 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009234 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.010546 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007517 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.008558 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008768 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.007921 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.008227 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.009369 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007408 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196786 Printed all double excitations greater than 0.007143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9402 % Double Excitation Contribution (+/-): 0.8857 % / 2.1740 % ||T1||/||T2|| : 5.6287 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 | 63 | | -0.252997 | | 1 2 | 2 1 | 64 | | 0.650856 | | 1 2 | 3 1 | 65 | | -0.477834 | | 1 2 | 4 1 | 66 | | 0.349223 | | 1 2 | 7 1 | 69 | | 0.316483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.008054 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | -0.007233 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009787 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.014239 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.008931 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.012786 | | 2 1 1 1 | 3 27 2 2 | 34 83 | (-) 11022 | -0.008343 | | 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | -0.010319 | | 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.013427 | | 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.010802 | | 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.020392 | | 2 1 1 1 | 12 27 2 2 | 43 83 | (-) 11031 | -0.007834 | | 2 1 1 1 | 13 27 2 2 | 44 83 | (-) 11032 | -0.008064 | | 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | -0.009300 | | 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.013044 | | 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | 0.015806 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.013414 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.011997 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.007080 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.010881 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.011337 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.014357 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015237 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.020550 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.021931 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.011907 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.013011 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.016941 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.019018 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.009457 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.010974 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.008017 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.009472 | | 2 1 1 1 | 2 30 2 2 | 33 86 | (-) 11423 | 0.007903 | | 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | -0.011616 | | 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.015707 | | 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | -0.010812 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.015728 | | 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | -0.008682 | | 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | 0.008604 | | 2 1 1 1 | 27 32 2 2 | 58 88 | (+) 11716 | -0.009611 | | 2 1 1 1 | 20 34 1 2 | 20 90 | (-) 11946 | -0.008873 | | 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | -0.012429 | | 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.007730 | | 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.012459 | | 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.009192 | | 2 1 1 1 | 20 34 2 2 | 51 90 | (-) 11977 | -0.007637 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | 0.008785 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | -0.012595 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | 0.008253 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.010889 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.008222 | | 2 1 1 1 | 4 35 1 2 | 4 91 | (+) 12064 | 0.009609 | | 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | -0.008946 | | 2 1 1 1 | 14 41 1 2 | 14 97 | (+) 12878 | 0.007212 | | 2 1 1 1 | 16 44 1 2 | 16 100 | (+) 13282 | -0.007858 | | 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.011123 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008721 | | 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | 0.013489 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.010299 | | 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.007225 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.009020 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.009259 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.012564 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.012213 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.007825 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.008253 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.009960 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.010587 | | 1 1 2 1 | 53 26 1 2 | 115 82 | (-) 10969 | -0.007394 | | 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.015589 | | 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.021637 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.031764 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.019050 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.029834 | | 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.018737 | | 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.015856 | | 1 1 2 1 | 37 27 1 2 | 99 83 | (-) 11087 | -0.007739 | | 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | 0.009337 | | 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.008623 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.013430 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.014900 | | 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | 0.007614 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.009426 | | 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | -0.008838 | | 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.015002 | | 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.007015 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010150 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.011921 | | 1 1 2 1 | 50 29 1 2 | 112 85 | (+) 11368 | -0.007346 | | 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.009124 | | 1 1 2 1 | 2 30 1 2 | 64 86 | (-) 11454 | 0.007806 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | 0.009840 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | -0.010647 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.012029 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.015171 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | 0.008718 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | -0.009506 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.011360 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.013830 | | 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | -0.007041 | | 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.011818 | | 1 1 2 1 | 38 33 1 2 | 100 89 | (+) 11892 | 0.007741 | | 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.009214 | | 1 1 2 1 | 52 33 1 2 | 114 89 | (-) 11906 | 0.007044 | | 4 1 3 1 | 3 26 1 2 | 121 82 | (-) 10975 | 0.009126 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.018131 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.019601 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | 0.025617 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.029491 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | 0.014614 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.016309 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | 0.021748 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.025497 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.013436 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.015670 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.010320 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.012596 | | 4 1 3 1 | 14 27 1 2 | 132 83 | (-) 11120 | 0.007256 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.012155 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016617 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.024583 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.014821 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.022669 | | 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | 0.010040 | | 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | -0.007215 | | 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.008508 | | 4 1 3 1 | 5 38 1 2 | 123 94 | (+) 12585 | -0.007422 | | 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.017977 | | 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.013474 | | 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | 0.008598 | | 4 1 3 1 | 11 38 1 2 | 129 94 | (+) 12591 | 0.007193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.006997 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= 0.324879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245774 6.687859 2 0.322801 8.783871 3 0.324868 8.840110 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.978107815868313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7184 % Double Excitation Contribution (+/-): 0.9529 % / 2.3287 % ||T1||/||T2|| : 5.4289 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 | 63 | | 0.811188 | | 1 2 | 2 1 | 64 | | 0.379938 | | 1 2 | 3 1 | 65 | | 0.274248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.041539 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.039012 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.037765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196691 Printed all double excitations greater than 0.036230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8114 % Double Excitation Contribution (+/-): 1.0054 % / 2.1832 % ||T1||/||T2|| : 5.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.753829 | | 2 1 | 2 2 | 33 | | 0.532878 | | 2 1 | 3 2 | 34 | | 0.250464 | | 2 1 | 4 2 | 35 | | 0.200418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009145 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007811 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011526 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007320 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007347 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007548 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017457 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.011814 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024103 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.028185 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.034764 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.016115 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.020974 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026938 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031332 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.013929 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015950 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012961 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014887 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008129 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010260 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.017356 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.018233 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023293 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024619 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.032302 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.034958 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.019638 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.021097 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027216 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031184 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.013795 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015938 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012930 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014822 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007892 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010154 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009335 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010493 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.011446 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.018498 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010802 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013896 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.017362 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007685 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011032 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016293 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.015596 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.022777 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.009020 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015262 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.018237 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021624 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.008181 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.009542 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009271 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010654 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007985 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007386 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007305 | | 2 1 1 1 | 1 46 2 1 | 32 46 | (-) 6062 | -0.007234 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007311 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.007251 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.007991 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.011598 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.014099 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.016640 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.016006 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.008626 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.027719 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.010934 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.013942 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.009206 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.019479 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.024600 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.010410 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007836 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007670 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011518 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012232 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015987 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.017000 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.021172 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.023185 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.014309 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.015325 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.018683 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.021490 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.008064 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.009662 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009234 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.010546 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007517 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.008558 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008768 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.007921 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.008227 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.009369 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007408 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196786 Printed all double excitations greater than 0.007143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9402 % Double Excitation Contribution (+/-): 0.8857 % / 2.1740 % ||T1||/||T2|| : 5.6287 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 | 63 | | -0.252990 | | 1 2 | 2 1 | 64 | | 0.650859 | | 1 2 | 3 1 | 65 | | -0.477831 | | 1 2 | 4 1 | 66 | | 0.349224 | | 1 2 | 7 1 | 69 | | 0.316484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.008054 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | -0.007233 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009787 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.014239 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.008930 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.012786 | | 2 1 1 1 | 3 27 2 2 | 34 83 | (-) 11022 | -0.008343 | | 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | -0.010320 | | 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.013427 | | 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.010802 | | 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.020392 | | 2 1 1 1 | 12 27 2 2 | 43 83 | (-) 11031 | -0.007834 | | 2 1 1 1 | 13 27 2 2 | 44 83 | (-) 11032 | -0.008064 | | 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | -0.009300 | | 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.013044 | | 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | 0.015806 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.013414 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.011996 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.007080 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.010881 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.011337 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.014357 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015237 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.020550 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.021931 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.011907 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.013011 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.016941 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.019018 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.009457 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.010974 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.008017 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.009472 | | 2 1 1 1 | 2 30 2 2 | 33 86 | (-) 11423 | 0.007903 | | 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | -0.011616 | | 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.015707 | | 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | -0.010812 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.015728 | | 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | -0.008682 | | 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | 0.008604 | | 2 1 1 1 | 27 32 2 2 | 58 88 | (+) 11716 | -0.009611 | | 2 1 1 1 | 20 34 1 2 | 20 90 | (-) 11946 | -0.008873 | | 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | -0.012429 | | 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.007730 | | 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.012459 | | 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.009192 | | 2 1 1 1 | 20 34 2 2 | 51 90 | (-) 11977 | -0.007637 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | 0.008785 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | -0.012595 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | 0.008253 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.010889 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.008222 | | 2 1 1 1 | 4 35 1 2 | 4 91 | (+) 12064 | 0.009609 | | 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | -0.008946 | | 2 1 1 1 | 14 41 1 2 | 14 97 | (+) 12878 | 0.007212 | | 2 1 1 1 | 16 44 1 2 | 16 100 | (+) 13282 | -0.007858 | | 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.011123 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008721 | | 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | 0.013489 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.010298 | | 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.007225 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.009020 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.009258 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.012563 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.012213 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.007825 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.008253 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.009960 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.010587 | | 1 1 2 1 | 53 26 1 2 | 115 82 | (-) 10969 | -0.007394 | | 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.015589 | | 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.021637 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.031765 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.019050 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.029834 | | 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.018737 | | 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.015856 | | 1 1 2 1 | 37 27 1 2 | 99 83 | (-) 11087 | -0.007739 | | 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | 0.009337 | | 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.008623 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.013430 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.014900 | | 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | 0.007614 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.009426 | | 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | -0.008838 | | 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.015002 | | 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.007015 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.010150 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.011920 | | 1 1 2 1 | 50 29 1 2 | 112 85 | (+) 11368 | -0.007346 | | 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.009124 | | 1 1 2 1 | 2 30 1 2 | 64 86 | (-) 11454 | 0.007806 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | 0.009840 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | -0.010647 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.012029 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.015171 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | 0.008718 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | -0.009506 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.011360 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.013830 | | 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | -0.007041 | | 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.011818 | | 1 1 2 1 | 38 33 1 2 | 100 89 | (+) 11892 | 0.007741 | | 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.009214 | | 1 1 2 1 | 52 33 1 2 | 114 89 | (-) 11906 | 0.007044 | | 4 1 3 1 | 3 26 1 2 | 121 82 | (-) 10975 | 0.009126 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.018131 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.019601 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | 0.025617 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.029492 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | 0.014614 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.016309 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | 0.021748 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.025497 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.013436 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.015670 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.010320 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.012596 | | 4 1 3 1 | 14 27 1 2 | 132 83 | (-) 11120 | 0.007256 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.012155 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016617 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.024583 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.014821 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.022669 | | 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | 0.010040 | | 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | -0.007215 | | 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.008508 | | 4 1 3 1 | 5 38 1 2 | 123 94 | (+) 12585 | -0.007422 | | 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.017978 | | 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.013474 | | 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | 0.008598 | | 4 1 3 1 | 11 38 1 2 | 129 94 | (+) 12591 | 0.007193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.006997 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= 0.322801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245796 6.688461 2 0.322823 8.784461 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.980152889079704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7231 % Double Excitation Contribution (+/-): 0.9513 % / 2.3256 % ||T1||/||T2|| : 5.4329 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 | 63 | | 0.811215 | | 1 2 | 2 1 | 64 | | 0.379949 | | 1 2 | 3 1 | 65 | | 0.274254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.041502 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038993 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.037726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8157 % Double Excitation Contribution (+/-): 1.0039 % / 2.1805 % ||T1||/||T2|| : 5.5140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.753864 | | 2 1 | 2 2 | 33 | | 0.532883 | | 2 1 | 3 2 | 34 | | 0.250457 | | 2 1 | 4 2 | 35 | | 0.200395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009140 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007808 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011523 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007320 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007347 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007547 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017431 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.011798 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024073 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.028150 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.034726 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.016100 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.020955 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026922 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031313 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.013924 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015944 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012958 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014883 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008130 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010259 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.017330 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.018207 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023263 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024589 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.032263 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.034920 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.019619 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.021078 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027199 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031167 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.013790 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015933 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012927 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014819 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007892 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010153 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009328 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010485 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.011440 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.018488 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010797 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013893 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.017359 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007685 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011018 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016276 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.015580 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.022757 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.009013 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015250 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.018228 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021614 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.008180 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.009540 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009269 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010651 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007983 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007386 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007301 | | 2 1 1 1 | 1 46 2 1 | 32 46 | (-) 6062 | -0.007230 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007307 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.007242 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.007980 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.011587 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.014082 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.016623 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.015993 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.008620 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.027702 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.010927 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.013936 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.009204 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.019471 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.024594 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.010409 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007835 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007669 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011504 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012218 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015969 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.016983 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.021152 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.023166 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.014296 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.015313 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.018673 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.021481 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.008062 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.009660 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009232 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.010545 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007517 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.008554 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008766 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.007912 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.008223 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.009365 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007406 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.007138 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245893 6.691088 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.057082933675858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8344 % Double Excitation Contribution (+/-): 0.9122 % / 2.2534 % ||T1||/||T2|| : 5.5308 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 | 63 | | 0.811512 | | 1 2 | 2 1 | 64 | | 0.380408 | | 1 2 | 3 1 | 65 | | 0.274165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.040606 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038553 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.036723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.196809 Printed all double excitations greater than 0.035584 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.329491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2473811333 6.7315830643 2 0.3244690356 8.8292515916 3 0.3278575644 8.9214581521 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.055594764311962 @@ 3 2 -106.978506862015138 @@ 3 3 -106.975118333162584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8528 % Double Excitation Contribution : 9.1472 % ||T1||/||T2|| : 3.1516 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 | 79 | | 0.796844 | | 1 3 | 2 1 | 80 | | 0.357758 | | 1 3 | 3 1 | 81 | | 0.272981 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.074293 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.065566 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.083344 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.077589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3629 % Double Excitation Contribution : 8.6371 % ||T1||/||T2|| : 3.2524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.741965 | | 3 1 | 2 2 | 33 | | 0.510542 | | 3 1 | 3 2 | 34 | | 0.233133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.069003 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061460 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.070037 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191168 Printed all double excitations greater than 0.058778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4257 % Double Excitation Contribution : 8.5743 % ||T1||/||T2|| : 3.2654 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 | 79 | | -0.213476 | | 1 3 | 2 1 | 80 | | 0.652872 | | 1 3 | 3 1 | 81 | | -0.478463 | | 1 3 | 4 1 | 82 | | 0.325173 | | 1 3 | 7 1 | 85 | | 0.283580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.058880 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.068189 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.061872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.191234 Printed all double excitations greater than 0.058564 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= 0.327858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247386 6.731722 2 0.324472 8.829340 3 0.327859 8.921495 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.975116977511149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8588 % Double Excitation Contribution : 9.1412 % ||T1||/||T2|| : 3.1527 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 | 79 | | 0.796869 | | 1 3 | 2 1 | 80 | | 0.357782 | | 1 3 | 3 1 | 81 | | 0.272985 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.074255 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.065548 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.083307 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.077570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.190640 Printed all double excitations greater than 0.060469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3684 % Double Excitation Contribution : 8.6316 % ||T1||/||T2|| : 3.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.742006 | | 3 1 | 2 2 | 33 | | 0.510524 | | 3 1 | 3 2 | 34 | | 0.233145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.068969 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061443 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.070003 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191174 Printed all double excitations greater than 0.058759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4310 % Double Excitation Contribution : 8.5690 % ||T1||/||T2|| : 3.2665 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 | 79 | | -0.213499 | | 1 3 | 2 1 | 80 | | 0.652879 | | 1 3 | 3 1 | 81 | | -0.478467 | | 1 3 | 4 1 | 82 | | 0.325180 | | 1 3 | 7 1 | 85 | | 0.283597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.058850 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.068156 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.061855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.191239 Printed all double excitations greater than 0.058546 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= 0.324472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247394 6.731945 2 0.324480 8.829555 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.978495717912807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8715 % Double Excitation Contribution : 9.1285 % ||T1||/||T2|| : 3.1551 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 | 79 | | 0.796932 | | 1 3 | 2 1 | 80 | | 0.357802 | | 1 3 | 3 1 | 81 | | 0.273006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.074169 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.065508 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.083227 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.077532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.190653 Printed all double excitations greater than 0.060427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3799 % Double Excitation Contribution : 8.6201 % ||T1||/||T2|| : 3.2559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.742078 | | 3 1 | 2 2 | 33 | | 0.510526 | | 3 1 | 3 2 | 34 | | 0.233162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.068893 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061408 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.069928 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.191186 Printed all double excitations greater than 0.058720 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247540 6.735919 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247541 6.735922 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 -107.055435297979287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1362 % Double Excitation Contribution : 8.8638 % ||T1||/||T2|| : 3.2065 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 | 79 | | 0.798141 | | 1 3 | 2 1 | 80 | | 0.358329 | | 1 3 | 3 1 | 81 | | 0.273301 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.072235 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064615 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.081554 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.190931 Printed all double excitations greater than 0.059544 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.325859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2457855409 6.6881647857 2 0.3228121280 8.7841648419 3 0.3248785146 8.8403940826 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.057190356738374 @@ 3 2 -106.980163769628774 @@ 3 3 -106.978097382992260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7184 % Double Excitation Contribution (+/-): 0.9529 % / 2.3287 % ||T1||/||T2|| : 5.4289 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 | 79 | | 0.811187 | | 1 3 | 2 1 | 80 | | 0.379942 | | 1 3 | 3 1 | 81 | | 0.274245 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.037765 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.041539 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.039012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196691 Printed all double excitations greater than 0.036230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8114 % Double Excitation Contribution (+/-): 1.0054 % / 2.1832 % ||T1||/||T2|| : 5.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.753828 | | 3 1 | 2 2 | 33 | | 0.532878 | | 3 1 | 3 2 | 34 | | 0.250464 | | 3 1 | 4 2 | 35 | | 0.200418 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009145 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007811 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011526 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007320 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007347 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007548 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.018233 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024619 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.034958 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.021097 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031184 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015938 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014822 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010154 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017457 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011814 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024103 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.028185 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.034764 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.016115 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.020974 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026938 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031332 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.013929 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015950 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012961 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014887 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008129 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010260 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009335 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010493 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.011446 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.018498 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010802 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013896 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.017362 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007685 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012232 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.017000 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.023185 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015325 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021490 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.009662 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010546 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007985 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007386 | | 3 1 1 1 | 1 46 1 1 | 1 46 | (-) 6031 | -0.007234 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007311 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007305 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007517 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.007251 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.007991 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.011598 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.014099 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.016640 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.016006 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.008626 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.027719 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.010934 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.013942 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.009206 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.019479 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.024600 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.010410 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007836 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.007921 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.011032 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016293 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.015596 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.022777 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.009020 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.015262 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.018237 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.021624 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.008181 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.009542 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009271 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.010654 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007670 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.009369 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008788 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.008558 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008768 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027216 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.013795 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012930 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007892 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011518 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015987 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.021172 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.014309 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.018683 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.008064 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009234 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.017356 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023293 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.032302 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.019638 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.008227 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196786 Printed all double excitations greater than 0.007143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9402 % Double Excitation Contribution (+/-): 0.8857 % / 2.1740 % ||T1||/||T2|| : 5.6287 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 | 79 | | -0.252997 | | 1 3 | 2 1 | 80 | | 0.650856 | | 1 3 | 3 1 | 81 | | -0.477834 | | 1 3 | 4 1 | 82 | | 0.349223 | | 1 3 | 7 1 | 85 | | 0.316483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.009259 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.012213 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.008253 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.010587 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | -0.007233 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009787 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.014239 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.008931 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.012786 | | 3 1 1 1 | 4 48 1 2 | 4 104 | (-) 13806 | -0.008343 | | 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | -0.010319 | | 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.013427 | | 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.010802 | | 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.020392 | | 3 1 1 1 | 13 48 1 2 | 13 104 | (-) 13815 | -0.007834 | | 3 1 1 1 | 14 48 1 2 | 14 104 | (-) 13816 | -0.008064 | | 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | -0.009300 | | 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.013044 | | 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | 0.015806 | | 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.014900 | | 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.019601 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.029491 | | 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.016309 | | 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | 0.007614 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.009426 | | 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | -0.008838 | | 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.015002 | | 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.007015 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010150 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.011921 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.013414 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.011997 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.007080 | | 3 1 1 1 | 3 51 1 2 | 3 107 | (-) 14207 | 0.007806 | | 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | -0.010647 | | 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.015171 | | 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | -0.009506 | | 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.013830 | | 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | -0.007041 | | 3 1 1 1 | 3 51 2 2 | 34 107 | (-) 14238 | 0.007903 | | 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | -0.011616 | | 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.015707 | | 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | -0.010812 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.015728 | | 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | -0.008682 | | 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | 0.008604 | | 3 1 1 1 | 28 53 1 2 | 28 109 | (+) 14500 | -0.009611 | | 3 1 1 1 | 21 55 1 2 | 21 111 | (-) 14761 | -0.008873 | | 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | -0.012429 | | 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.007730 | | 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.012459 | | 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.009192 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.025497 | | 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.015670 | | 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.012596 | | 4 1 2 1 | 9 48 1 2 | 71 104 | (-) 13873 | 0.007256 | | 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.011818 | | 4 1 2 1 | 8 54 1 2 | 70 110 | (+) 14676 | 0.007741 | | 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.009214 | | 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.008054 | | 1 1 3 1 | 7 47 1 2 | 85 103 | (-) 13753 | -0.007394 | | 1 1 3 1 | 13 47 1 2 | 91 103 | (-) 13759 | 0.009126 | | 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.015589 | | 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.021637 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.031764 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.019050 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.029834 | | 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.018737 | | 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.015856 | | 1 1 3 1 | 22 48 1 2 | 100 104 | (-) 13902 | -0.007739 | | 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | 0.009337 | | 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.008623 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.011337 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015237 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.021931 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.013011 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.019018 | | 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.010974 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.009472 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.012155 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016617 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.024583 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.014821 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.022669 | | 1 1 3 1 | 4 50 1 2 | 82 106 | (+) 14152 | -0.007346 | | 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.009124 | | 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | 0.010040 | | 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | -0.007215 | | 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.008508 | | 1 1 3 1 | 6 54 1 2 | 84 110 | (-) 14690 | 0.007044 | | 1 1 3 1 | 46 54 1 2 | 124 110 | (-) 14730 | -0.007637 | | 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | -0.012595 | | 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.010889 | | 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.008222 | | 1 1 3 1 | 30 55 1 2 | 108 111 | (+) 14848 | 0.009609 | | 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | -0.008946 | | 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.011123 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008721 | | 1 2 3 2 | 15 3 1 1 | 93 115 | (+) 15369 | -0.007422 | | 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.017977 | | 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.013474 | | 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | 0.008598 | | 1 2 3 2 | 21 3 1 1 | 99 115 | (+) 15375 | 0.007193 | | 1 2 3 2 | 40 5 1 1 | 118 117 | (+) 15662 | 0.007212 | | 1 2 3 2 | 42 8 1 1 | 120 120 | (+) 16066 | -0.007858 | | 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | 0.013489 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.010299 | | 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.007225 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.012564 | | 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | -0.025617 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.009960 | | 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | -0.021748 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.016941 | | 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.011360 | | 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | -0.008253 | | 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.010320 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.008017 | | 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.013430 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.010881 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.020550 | | 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.012029 | | 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | -0.008785 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.009020 | | 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.018131 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.014357 | | 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | -0.009840 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.007825 | | 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | -0.014614 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.011907 | | 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | -0.008718 | | 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.013436 | | 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.009457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.006997 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= 0.324879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245774 6.687859 2 0.322801 8.783871 3 0.324868 8.840110 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.978107815868327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7184 % Double Excitation Contribution (+/-): 0.9529 % / 2.3287 % ||T1||/||T2|| : 5.4289 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 | 79 | | 0.811188 | | 1 3 | 2 1 | 80 | | 0.379938 | | 1 3 | 3 1 | 81 | | 0.274248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.037765 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.041539 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.039012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196691 Printed all double excitations greater than 0.036230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8114 % Double Excitation Contribution (+/-): 1.0054 % / 2.1832 % ||T1||/||T2|| : 5.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.753829 | | 3 1 | 2 2 | 33 | | 0.532878 | | 3 1 | 3 2 | 34 | | 0.250464 | | 3 1 | 4 2 | 35 | | 0.200418 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009145 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007811 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011526 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007320 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007347 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007548 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.018233 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024619 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.034958 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.021097 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031184 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015938 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014822 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010154 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017457 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011814 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024103 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.028185 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.034764 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.016115 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.020974 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026938 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031332 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.013929 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015950 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012961 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014887 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008129 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010260 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009335 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010493 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.011446 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.018498 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010802 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013896 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.017362 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007685 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012232 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.017000 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.023185 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015325 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021490 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.009662 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010546 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007985 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007386 | | 3 1 1 1 | 1 46 1 1 | 1 46 | (-) 6031 | -0.007234 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007311 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007305 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007517 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.007251 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.007991 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.011598 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.014099 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.016640 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.016006 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.008626 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.027719 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.010934 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.013942 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.009206 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.019479 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.024600 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.010410 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007836 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.007921 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.011032 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016293 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.015596 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.022777 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.009020 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.015262 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.018237 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.021624 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.008181 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.009542 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009271 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.010654 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007670 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.009369 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008788 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.008558 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008768 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027216 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.013795 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012930 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007892 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011518 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015987 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.021172 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.014309 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.018683 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.008064 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009234 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.017356 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023293 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.032302 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.019638 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.008227 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196786 Printed all double excitations greater than 0.007143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9402 % Double Excitation Contribution (+/-): 0.8857 % / 2.1740 % ||T1||/||T2|| : 5.6287 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 | 79 | | -0.252990 | | 1 3 | 2 1 | 80 | | 0.650859 | | 1 3 | 3 1 | 81 | | -0.477831 | | 1 3 | 4 1 | 82 | | 0.349224 | | 1 3 | 7 1 | 85 | | 0.316484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.009258 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.012213 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.008253 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.010587 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | -0.007233 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009787 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.014239 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.008930 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.012786 | | 3 1 1 1 | 4 48 1 2 | 4 104 | (-) 13806 | -0.008343 | | 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | -0.010320 | | 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.013427 | | 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.010802 | | 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.020392 | | 3 1 1 1 | 13 48 1 2 | 13 104 | (-) 13815 | -0.007834 | | 3 1 1 1 | 14 48 1 2 | 14 104 | (-) 13816 | -0.008064 | | 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | -0.009300 | | 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.013044 | | 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | 0.015806 | | 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.014900 | | 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.019601 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.029492 | | 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.016309 | | 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | 0.007614 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.009426 | | 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | -0.008838 | | 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.015002 | | 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.007015 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.010150 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.011920 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.013414 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.011996 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.007080 | | 3 1 1 1 | 3 51 1 2 | 3 107 | (-) 14207 | 0.007806 | | 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | -0.010647 | | 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.015171 | | 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | -0.009506 | | 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.013830 | | 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | -0.007041 | | 3 1 1 1 | 3 51 2 2 | 34 107 | (-) 14238 | 0.007903 | | 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | -0.011616 | | 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.015707 | | 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | -0.010812 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.015728 | | 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | -0.008682 | | 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | 0.008604 | | 3 1 1 1 | 28 53 1 2 | 28 109 | (+) 14500 | -0.009611 | | 3 1 1 1 | 21 55 1 2 | 21 111 | (-) 14761 | -0.008873 | | 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | -0.012429 | | 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.007730 | | 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.012459 | | 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.009192 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.025497 | | 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.015670 | | 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.012596 | | 4 1 2 1 | 9 48 1 2 | 71 104 | (-) 13873 | 0.007256 | | 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.011818 | | 4 1 2 1 | 8 54 1 2 | 70 110 | (+) 14676 | 0.007741 | | 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.009214 | | 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.008054 | | 1 1 3 1 | 7 47 1 2 | 85 103 | (-) 13753 | -0.007394 | | 1 1 3 1 | 13 47 1 2 | 91 103 | (-) 13759 | 0.009126 | | 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.015589 | | 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.021637 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.031765 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.019050 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.029834 | | 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.018737 | | 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.015856 | | 1 1 3 1 | 22 48 1 2 | 100 104 | (-) 13902 | -0.007739 | | 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | 0.009337 | | 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.008623 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.011337 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015237 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.021931 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.013011 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.019018 | | 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.010974 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.009472 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.012155 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016617 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.024583 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.014821 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.022669 | | 1 1 3 1 | 4 50 1 2 | 82 106 | (+) 14152 | -0.007346 | | 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.009124 | | 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | 0.010040 | | 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | -0.007215 | | 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.008508 | | 1 1 3 1 | 6 54 1 2 | 84 110 | (-) 14690 | 0.007044 | | 1 1 3 1 | 46 54 1 2 | 124 110 | (-) 14730 | -0.007637 | | 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | -0.012595 | | 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.010889 | | 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.008222 | | 1 1 3 1 | 30 55 1 2 | 108 111 | (+) 14848 | 0.009609 | | 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | -0.008946 | | 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.011123 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008721 | | 1 2 3 2 | 15 3 1 1 | 93 115 | (+) 15369 | -0.007422 | | 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.017978 | | 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.013474 | | 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | 0.008598 | | 1 2 3 2 | 21 3 1 1 | 99 115 | (+) 15375 | 0.007193 | | 1 2 3 2 | 40 5 1 1 | 118 117 | (+) 15662 | 0.007212 | | 1 2 3 2 | 42 8 1 1 | 120 120 | (+) 16066 | -0.007858 | | 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | 0.013489 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.010298 | | 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.007225 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.012563 | | 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | -0.025617 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.009960 | | 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | -0.021748 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.016941 | | 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.011360 | | 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | -0.008253 | | 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.010320 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.008017 | | 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.013430 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.010881 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.020550 | | 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.012029 | | 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | -0.008785 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.009020 | | 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.018131 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.014357 | | 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | -0.009840 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.007825 | | 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | -0.014614 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.011907 | | 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | -0.008718 | | 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.013436 | | 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.009457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.006997 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= 0.322801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245796 6.688461 2 0.322823 8.784461 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.980152889079704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7231 % Double Excitation Contribution (+/-): 0.9513 % / 2.3256 % ||T1||/||T2|| : 5.4329 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 | 79 | | 0.811215 | | 1 3 | 2 1 | 80 | | 0.379949 | | 1 3 | 3 1 | 81 | | 0.274254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.037726 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.041502 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8157 % Double Excitation Contribution (+/-): 1.0039 % / 2.1805 % ||T1||/||T2|| : 5.5140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.753864 | | 3 1 | 2 2 | 33 | | 0.532883 | | 3 1 | 3 2 | 34 | | 0.250457 | | 3 1 | 4 2 | 35 | | 0.200395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009140 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007808 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.011523 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007320 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007347 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.007547 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.018207 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024589 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.034920 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.021078 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031167 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015933 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.014819 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010153 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017431 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011798 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024073 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.028150 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.034726 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.016100 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.020955 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026922 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031313 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.013924 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015944 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012958 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.014883 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008130 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010259 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009328 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010485 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.011440 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.018488 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010797 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013893 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.017359 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007685 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012218 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016983 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.023166 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015313 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021481 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.009660 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010545 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007983 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007386 | | 3 1 1 1 | 1 46 1 1 | 1 46 | (-) 6031 | -0.007230 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007307 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007301 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007517 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.007242 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.007980 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.011587 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.014082 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.016623 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.015993 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.008620 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.027702 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.010927 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.013936 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.009204 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.019471 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.024594 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.010409 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007835 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.007912 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.011018 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016276 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.015580 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.022757 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.009013 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.015250 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.018228 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.021614 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.008180 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.009540 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009269 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.010651 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007669 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.009365 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008786 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.008554 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008766 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027199 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.013790 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012927 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007892 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011504 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015969 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.021152 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.014296 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.018673 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.008062 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009232 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.017330 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023263 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.032263 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.019619 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.008223 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.007138 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245893 6.691088 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.057082933675858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8344 % Double Excitation Contribution (+/-): 0.9122 % / 2.2534 % ||T1||/||T2|| : 5.5308 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 | 79 | | 0.811512 | | 1 3 | 2 1 | 80 | | 0.380408 | | 1 3 | 3 1 | 81 | | 0.274165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.036723 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.040606 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.196809 Printed all double excitations greater than 0.035584 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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= 0.384054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3090468968 8.4095938487 2 0.3103985645 8.4463745970 3 0.3821743064 10.3994918878 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.993929000766457 @@ 4 2 -106.992577333095070 @@ 4 3 -106.920801591158266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2153 % Double Excitation Contribution : 8.7847 % ||T1||/||T2|| : 3.2223 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 | 64 | | 0.529789 | | 2 3 | 2 1 | 65 | | -0.357114 | | 3 2 | 1 1 | 33 | | 0.529789 | | 3 2 | 2 1 | 34 | | -0.357114 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012472 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026294 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018609 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025527 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.035400 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.023424 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015633 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014487 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014744 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027784 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037963 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.054731 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.033888 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050604 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.028517 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026692 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012971 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016180 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013003 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033525 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.017111 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018078 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018449 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024445 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.032019 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021655 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014367 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012618 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.015139 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.017378 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.020135 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.019947 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.032879 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011879 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016209 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011941 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022412 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026861 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035705 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.049746 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.030498 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043363 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.023008 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021429 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012932 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.014035 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.020668 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012536 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015431 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017738 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028895 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013088 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014758 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.015139 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.017378 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.020135 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.019948 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.032879 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027784 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037963 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.054731 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.033888 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050604 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.028517 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026692 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012971 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016180 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013003 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.014035 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.020668 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.012536 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015431 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017738 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025527 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.035400 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023424 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033525 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.017111 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018078 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.011879 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.016209 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.011941 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.022412 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026294 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018449 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.014367 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012618 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012472 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014744 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.026861 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035705 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.049746 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.030498 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043363 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.023008 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021429 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012932 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024445 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.032019 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021655 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028895 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.013088 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014758 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018609 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.015633 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191013 Printed all double excitations greater than 0.011856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4007 % Double Excitation Contribution : 8.5993 % ||T1||/||T2|| : 3.2602 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 | 64 | | -0.532527 | | 2 3 | 2 1 | 65 | | 0.355637 | | 3 2 | 1 1 | 33 | | 0.532526 | | 3 2 | 2 1 | 34 | | -0.355636 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012518 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026410 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016646 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024124 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.034343 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022842 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013814 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013588 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014806 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026939 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037394 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.054497 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.033713 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050616 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.028608 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026717 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012985 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016189 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013032 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032996 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.016928 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017848 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018223 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024124 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.031761 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021416 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013814 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012372 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.015204 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.017451 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.020240 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.020034 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.033037 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011944 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016274 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012011 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022514 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026939 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035816 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.049963 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.030622 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043600 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.023183 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021551 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013013 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013952 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.020551 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012473 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015354 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017646 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028763 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013125 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014698 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.015204 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.017451 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.020240 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.020034 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.033037 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.026939 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037394 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.054497 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.033713 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050616 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.028608 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026717 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012985 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016189 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013032 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.013952 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.020551 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012473 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015354 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017646 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024124 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.034343 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.022842 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032996 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.016928 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017848 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.011944 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.016274 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012011 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.022514 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026410 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018223 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.013814 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012372 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012518 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014806 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.026939 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035817 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.049963 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.030622 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043600 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.023183 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021552 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013013 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024124 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.031762 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021416 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028763 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.013125 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014698 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016646 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.013814 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.191207 Printed all double excitations greater than 0.011730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1776 % Double Excitation Contribution : 8.8224 % ||T1||/||T2|| : 3.2148 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 | 64 | | 0.395854 | | 2 3 | 2 1 | 65 | | 0.508836 | | 3 2 | 1 1 | 33 | | 0.395902 | | 3 2 | 2 1 | 34 | | 0.508898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019730 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.014012 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.024858 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036495 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.051216 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.032743 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.017431 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013007 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.017305 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.014308 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.015305 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021384 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027869 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.042358 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.024392 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038317 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023456 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019891 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.048140 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.026646 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.025709 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012558 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015720 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012341 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.022508 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034813 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.046000 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.029796 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.012506 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014983 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013595 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.017526 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.014201 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.026077 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016511 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020765 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025113 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.038636 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.021042 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032524 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019631 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015700 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.014423 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.016182 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018293 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.019229 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.030889 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.016179 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.021762 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.025412 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.041122 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.021149 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.020728 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012640 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014176 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013594 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.017524 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.014199 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.026074 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021381 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027866 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.042353 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.024389 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038312 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023454 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.019889 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.014421 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.016180 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.018291 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.019227 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.030885 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016177 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.021759 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.025409 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036491 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.051210 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.032739 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.048134 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.026643 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.025706 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012557 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015718 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012339 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016509 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019728 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.014010 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.022505 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.014306 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.015303 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.012505 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014982 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020763 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025109 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.038632 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.021040 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032520 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019628 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015698 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034809 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.045995 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.029792 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.041117 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.021147 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.020726 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012639 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.024855 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014175 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.017428 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013006 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.017303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.190974 Printed all double excitations greater than 0.011881 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= 0.382174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309052 8.409719 2 0.310401 8.446446 3 0.382179 10.399621 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 -106.920796849662011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2212 % Double Excitation Contribution : 8.7788 % ||T1||/||T2|| : 3.2235 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 | 64 | | 0.529810 | | 2 3 | 2 1 | 65 | | -0.357122 | | 3 2 | 1 1 | 33 | | 0.529810 | | 3 2 | 2 1 | 34 | | -0.357122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012469 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026289 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018601 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025517 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.035385 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.023415 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015629 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014484 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014742 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027767 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037941 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.054704 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.033873 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050592 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.028513 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026687 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012969 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016178 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013002 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033517 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.017108 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018076 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018438 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024432 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.032004 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021645 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014362 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012616 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.015130 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.017367 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.020122 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.019938 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.032866 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011874 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016204 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011938 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022406 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026842 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035681 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.049718 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.030482 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043351 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.023004 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021426 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012931 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.014030 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.020661 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012533 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015428 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017735 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028888 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013086 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014757 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.015130 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.017367 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.020122 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.019938 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.032866 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027767 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037941 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.054704 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.033873 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050592 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.028513 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026687 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012969 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016178 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013002 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.014030 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.020661 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.012533 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015428 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017735 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025517 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.035385 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023415 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033517 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.017108 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018076 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.011874 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.016204 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.011938 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.022406 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026289 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018438 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.014362 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012616 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012469 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014742 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.026842 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035682 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.049718 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.030482 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043351 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.023004 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021426 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012931 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024432 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.032004 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021645 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028888 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.013086 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014757 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018601 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.015629 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191020 Printed all double excitations greater than 0.011852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4068 % Double Excitation Contribution : 8.5932 % ||T1||/||T2|| : 3.2615 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 | 64 | | -0.532557 | | 2 3 | 2 1 | 65 | | 0.355635 | | 3 2 | 1 1 | 33 | | 0.532557 | | 3 2 | 2 1 | 34 | | -0.355635 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012514 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026407 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016634 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024109 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.034326 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022831 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013811 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013587 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014803 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026920 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037372 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.054470 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.033700 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050602 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.028603 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026714 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012985 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016190 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013034 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032985 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.016924 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017844 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018212 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024109 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.031745 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021405 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013811 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012371 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.015194 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.017442 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.020229 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.020024 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.033025 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011940 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016269 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012009 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022509 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026920 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035794 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.049936 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.030607 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043587 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.023178 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021549 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013013 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013946 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.020543 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012470 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015350 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017643 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028753 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013121 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014695 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.015194 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.017442 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.020229 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.020024 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.033025 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.026920 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037372 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.054470 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.033700 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050602 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.028603 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026714 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012985 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016190 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013034 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.013946 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.020543 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012470 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015350 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017643 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024109 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.034326 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.022831 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032985 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.016924 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017844 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.011940 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.016269 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012009 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.022509 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026407 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018212 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.013811 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012371 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012514 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014803 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.026920 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035794 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.049936 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.030607 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043587 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.023178 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021549 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013013 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024109 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.031745 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021405 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028753 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.013121 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014695 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016634 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.013811 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.191214 Printed all double excitations greater than 0.011726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1842 % Double Excitation Contribution : 8.8158 % ||T1||/||T2|| : 3.2161 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 | 64 | | 0.395868 | | 2 3 | 2 1 | 65 | | 0.508853 | | 3 2 | 1 1 | 33 | | 0.395915 | | 3 2 | 2 1 | 34 | | 0.508915 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019726 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.014010 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.024842 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036477 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.051192 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.032730 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.017424 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013004 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.017302 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.014303 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.015300 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021367 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027849 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.042334 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.024379 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038305 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023452 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019889 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.048128 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.026642 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.025705 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012557 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015719 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012340 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.022490 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034792 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.045975 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.029781 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.012503 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014981 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013586 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.017515 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.014192 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.026066 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016506 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020748 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025092 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.038611 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.021031 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032513 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019626 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015697 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.014414 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.016172 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018282 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.019220 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.030877 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.016175 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.021757 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.025408 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.041110 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.021146 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.020726 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012639 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014172 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013585 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.017513 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.014191 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.026063 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021364 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027845 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.042329 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.024376 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038301 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023449 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.019886 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.014412 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.016170 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.018280 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.019218 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.030873 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016173 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.021755 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.025405 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036473 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.051186 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.032726 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.048122 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.026639 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.025702 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012556 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015717 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012339 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016504 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019724 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.014008 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.022488 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.014302 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.015298 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.012501 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014979 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020746 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025089 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.038607 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.021028 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032509 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019623 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015695 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034788 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.045970 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.029778 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.041105 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.021144 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.020723 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012637 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.024839 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014171 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.017422 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013003 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.017300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.190981 Printed all double excitations greater than 0.011877 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= 0.310401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309125 8.411716 2 0.310463 8.448127 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.992512943164712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4349 % Double Excitation Contribution : 8.5651 % ||T1||/||T2|| : 3.2673 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 | 64 | | 0.530519 | | 2 3 | 2 1 | 65 | | -0.357445 | | 3 2 | 1 1 | 33 | | 0.530519 | | 3 2 | 2 1 | 34 | | -0.357445 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012385 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026201 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018271 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025075 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.034823 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.023094 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015491 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014413 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014704 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027129 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037124 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.053726 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.033304 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050125 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.028413 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026586 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012954 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016184 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013053 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033233 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.017052 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018007 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018068 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023940 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.031383 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021295 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014222 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012543 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.014720 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.016906 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.019674 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.019572 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.032371 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011747 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016053 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011852 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022244 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026104 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034743 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.048612 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.029840 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042828 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.022899 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021313 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012931 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013801 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.020373 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012424 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015324 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017670 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028576 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013032 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014682 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.014720 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.016906 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.019674 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.019572 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.032371 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027129 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037124 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.053726 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.033304 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050125 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.028413 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026586 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012954 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016184 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013053 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.013801 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.020373 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.012424 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015324 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017670 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025075 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.034823 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023094 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033233 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.017052 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018007 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.011747 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.016053 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.011852 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.022244 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026201 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018068 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.014222 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012543 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012385 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014704 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.026104 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034743 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.048612 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.029840 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042828 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.022899 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021313 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012931 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023940 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.031383 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021295 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028576 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.013032 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014682 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018271 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.015491 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191243 Printed all double excitations greater than 0.011706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6262 % Double Excitation Contribution : 8.3738 % ||T1||/||T2|| : 3.3079 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 | 64 | | -0.533225 | | 2 3 | 2 1 | 65 | | 0.355943 | | 3 2 | 1 1 | 33 | | 0.533225 | | 3 2 | 2 1 | 34 | | -0.355943 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012426 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026316 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016177 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023597 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.033747 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022492 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013683 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013537 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014760 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.011664 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026156 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036479 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.053456 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.033110 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050128 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.028497 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026610 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012969 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016195 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013084 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032699 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.016867 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017773 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017825 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023597 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.031118 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021044 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013683 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012316 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.014781 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.016982 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.019777 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.019653 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.032527 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011810 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016113 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011922 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022343 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026156 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034831 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.048807 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.029957 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043060 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.023069 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021437 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013016 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013721 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.020260 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012361 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015246 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017579 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028442 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013066 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014621 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.014781 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016982 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.019777 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.019653 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.032527 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.026156 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036479 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.053456 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.033110 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050128 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.028497 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026610 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012969 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016195 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013084 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.013721 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.020260 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012361 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015246 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017579 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023597 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.033747 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.022492 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032699 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.016867 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017773 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.011810 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.016113 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011922 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.022343 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026316 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017825 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.013683 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012316 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012426 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014760 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.011664 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.026156 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034831 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.048807 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.029957 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043060 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.023069 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021437 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013016 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023597 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.031118 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021044 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028442 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.013066 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014621 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016177 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.013683 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.191443 Printed all double excitations greater than 0.011575 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309124 8.411703 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 -106.993851488635954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4383 % Double Excitation Contribution : 8.5617 % ||T1||/||T2|| : 3.2680 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 | 64 | | 0.530517 | | 2 3 | 2 1 | 65 | | -0.357456 | | 3 2 | 1 1 | 33 | | 0.530517 | | 3 2 | 2 1 | 34 | | -0.357456 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012382 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026197 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018264 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025064 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.034817 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.023088 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015493 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014415 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014701 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027111 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037104 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.053704 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.033294 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050117 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.028408 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026584 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012955 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016184 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013054 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033231 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.017050 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018006 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018060 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023932 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.031378 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021289 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014225 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012545 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.014713 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.016901 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.019663 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.019564 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.032361 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011742 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016048 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011850 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022239 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026088 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034727 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.048592 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.029833 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042822 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.022895 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021313 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012933 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013797 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.020369 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012422 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015322 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017669 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028574 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.013031 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014683 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.014713 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.016901 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.019663 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.019564 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.032361 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027111 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037104 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.053704 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.033294 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050117 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.028408 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026584 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012955 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016184 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013054 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.013797 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.020369 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.012422 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015322 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017669 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025064 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.034817 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023088 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033231 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.017050 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.018006 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.011742 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.016048 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.011850 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.022239 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026197 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018060 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.014225 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012545 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012382 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014701 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.026088 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034727 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.048592 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.029833 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042822 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.022895 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021313 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012933 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023932 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.031378 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021289 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028574 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.013031 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014683 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018264 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.015493 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191247 Printed all double excitations greater than 0.011704 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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= 0.383188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3067976692 8.3483892505 2 0.3101898870 8.4406961929 3 0.3815378485 10.3821729864 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.996178228433308 @@ 4 2 -106.992786010612704 @@ 4 3 -106.921438049095443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0990 % Double Excitation Contribution (+/-): 0.7198 % / 2.1812 % ||T1||/||T2|| : 5.7854 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 | 64 | | 0.536136 | | 2 3 | 2 1 | 65 | | -0.371868 | | 3 2 | 1 1 | 33 | | 0.536140 | | 3 2 | 2 1 | 34 | | -0.371869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011453 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013308 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008615 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012456 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017861 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011810 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007732 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007744 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007443 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013487 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018729 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.027334 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016915 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025459 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014415 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013471 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008187 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017235 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008924 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009350 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007527 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011245 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010394 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015674 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010672 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007215 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007672 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008226 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008780 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009165 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010127 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009338 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010094 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014882 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016610 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007434 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008212 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009807 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011338 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012372 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008502 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017130 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019682 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.024531 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011472 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015022 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018708 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021680 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009912 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011600 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008979 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010761 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007335 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009357 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010762 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006933 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008041 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007922 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009251 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012290 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014658 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007556 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.007215 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.007671 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008226 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008780 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.009165 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.010127 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009338 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.010094 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.014882 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.016610 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013487 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018729 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.027334 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016915 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025459 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014415 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013471 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008187 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007335 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009357 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010762 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006933 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008041 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007922 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009251 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012456 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017861 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011810 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017235 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008924 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009350 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.007434 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008212 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009807 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011338 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011453 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013308 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008502 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007527 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019682 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010394 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011472 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009912 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008979 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007443 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012372 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017130 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.024531 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.015022 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021680 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011599 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010761 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011245 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015674 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010672 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014658 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007556 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008615 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007732 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007744 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018708 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.006813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9792 % Double Excitation Contribution (+/-): 0.7559 % / 2.2649 % ||T1||/||T2|| : 5.6660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.547892 | | 2 3 | 2 1 | 65 | | 0.366341 | | 3 2 | 1 1 | 33 | | 0.547898 | | 3 2 | 2 1 | 34 | | -0.366345 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011703 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013594 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009491 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013010 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.018137 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011955 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007918 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007464 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007616 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014347 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019605 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.028301 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017514 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.026194 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014785 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013823 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008386 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017223 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008835 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009297 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007512 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011264 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010678 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015583 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010672 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007410 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007865 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008442 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009002 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009393 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010392 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009573 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010333 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015252 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017009 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007596 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008384 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010025 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011590 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012735 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009037 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017626 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.020647 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.025207 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012037 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015420 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019576 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022199 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010266 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011842 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009358 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010985 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007261 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009252 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010627 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007929 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007803 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009106 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012637 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014495 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007447 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.007410 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.007865 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008442 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009002 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009393 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010392 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.009573 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.010332 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.015252 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.017009 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014347 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019605 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.028301 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.017514 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.026194 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.014785 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013823 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008386 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.007261 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009252 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010627 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007929 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007803 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009106 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013010 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018137 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011954 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017223 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008835 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009296 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.007596 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008384 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010025 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011589 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011703 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013594 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009037 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007512 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020647 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010678 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012037 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.010266 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009358 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007616 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.012735 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017626 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025206 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.015420 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.022198 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.011842 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010985 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011264 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.015583 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010672 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014495 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007447 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009491 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.007918 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007464 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019576 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.196956 Printed all double excitations greater than 0.006952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7512 % Double Excitation Contribution (+/-): 0.9453 % / 2.3035 % ||T1||/||T2|| : 5.4572 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 | 64 | | 0.419888 | | 2 3 | 2 1 | 65 | | 0.512439 | | 3 2 | 1 1 | 33 | | 0.420061 | | 3 2 | 2 1 | 34 | | 0.512666 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009032 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010467 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.013190 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017288 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.025656 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015963 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.008872 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008751 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.007742 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011011 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015397 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.022533 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013273 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020420 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012389 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010591 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.024077 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013455 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012877 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007901 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.012781 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015514 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.020513 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.022964 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007646 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.014156 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007467 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008483 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009276 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007549 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012630 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.013818 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007590 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008768 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010214 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.024634 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014582 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019607 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.020618 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014384 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.011761 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015838 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017429 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008978 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010353 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008405 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.007281 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.007353 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.008195 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008282 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009176 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.008764 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.009704 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.013747 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.015560 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007305 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008152 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.009412 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.010963 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.010954 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.012805 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017447 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020442 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.009095 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010693 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008521 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010333 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008479 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009272 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007546 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012624 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.013812 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011006 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015391 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022523 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013267 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020412 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012384 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010587 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.007278 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.007350 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.008191 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008278 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009172 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.008760 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.009700 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.013741 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.015553 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007302 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008149 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.009408 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.010958 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.010949 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.012800 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017279 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.025645 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015955 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.024066 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013449 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012871 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007898 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007587 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008764 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009028 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010463 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.024623 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.012776 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019599 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.020504 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014378 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007643 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.007739 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007463 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008974 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009091 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008517 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010210 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014576 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020610 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011756 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017422 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010348 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008402 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015507 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.022954 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.014149 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020433 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010689 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010329 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.013184 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.008868 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008747 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015831 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.007210 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= 0.381538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306781 8.347927 2 0.310173 8.440231 3 0.381519 10.381666 Converged root to diff. 0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.921456683296867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0990 % Double Excitation Contribution (+/-): 0.7198 % / 2.1812 % ||T1||/||T2|| : 5.7854 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 | 64 | | 0.536146 | | 2 3 | 2 1 | 65 | | -0.371855 | | 3 2 | 1 1 | 33 | | 0.536150 | | 3 2 | 2 1 | 34 | | -0.371857 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011454 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013308 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008615 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012456 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017861 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011809 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007732 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007744 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007443 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013487 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018729 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.027334 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016915 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025460 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014416 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013471 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008188 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017235 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008924 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009349 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007527 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011245 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010394 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015674 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010671 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007216 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007672 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008226 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008781 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009165 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010127 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009338 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010094 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014882 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016610 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007434 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008212 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009807 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011339 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012372 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008503 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017131 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019682 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.024532 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011472 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015023 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018708 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021681 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009912 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011600 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008979 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010761 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007335 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009357 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010762 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006933 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008041 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007921 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009251 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012290 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014658 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007556 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.007216 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.007672 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008226 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008780 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.009165 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.010127 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009338 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.010094 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.014882 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.016610 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013487 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018729 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.027334 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016915 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025459 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014416 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013471 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008187 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007335 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009356 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010762 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006933 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008041 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007921 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009251 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012455 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017860 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011809 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017235 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008924 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009349 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.007434 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008212 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009807 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011339 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011453 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013308 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008503 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007527 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019682 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010394 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011472 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009912 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008979 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007443 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012372 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017131 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.024531 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.015022 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021681 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011600 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010761 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011245 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015673 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010671 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014658 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007556 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008615 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007732 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007744 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018708 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.006813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9792 % Double Excitation Contribution (+/-): 0.7559 % / 2.2649 % ||T1||/||T2|| : 5.6660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.547892 | | 2 3 | 2 1 | 65 | | 0.366341 | | 3 2 | 1 1 | 33 | | 0.547898 | | 3 2 | 2 1 | 34 | | -0.366345 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011703 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013594 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009491 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013010 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.018137 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011955 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007918 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007464 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007616 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014347 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019605 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.028301 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017514 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.026194 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014785 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013823 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008386 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017223 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008835 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009297 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007512 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011264 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010678 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015583 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010672 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007410 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007865 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008442 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009002 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009393 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010392 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009573 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010333 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015252 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017009 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007596 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008384 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010025 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011590 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012735 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009037 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017626 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.020647 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.025207 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012037 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015420 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019576 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022199 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010266 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011842 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009358 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010985 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007261 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009252 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010627 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007929 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007803 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009106 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012637 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014495 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007447 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.007410 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.007865 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008442 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009002 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009393 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010392 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.009573 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.010332 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.015252 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.017009 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014347 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019605 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.028301 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.017514 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.026194 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.014785 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013823 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008386 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.007261 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009252 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010627 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007929 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007803 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009106 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013010 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018137 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011954 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017223 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008835 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009296 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.007596 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008384 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010025 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011589 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011703 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013594 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009037 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007512 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020647 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010678 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012037 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.010266 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009358 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007616 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.012735 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017626 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025206 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.015420 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.022198 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.011842 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010985 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011264 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.015583 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010672 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014495 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007447 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009491 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.007918 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007464 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019576 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.196956 Printed all double excitations greater than 0.006952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7513 % Double Excitation Contribution (+/-): 0.9453 % / 2.3035 % ||T1||/||T2|| : 5.4572 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 | 64 | | 0.419873 | | 2 3 | 2 1 | 65 | | 0.512450 | | 3 2 | 1 1 | 33 | | 0.420045 | | 3 2 | 2 1 | 34 | | 0.512677 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009031 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010467 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.013190 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017288 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.025656 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015963 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.008872 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008751 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.007743 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011010 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015397 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.022532 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013272 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020419 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012389 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010591 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.024077 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013455 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012877 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007901 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.012781 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015514 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.020513 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.022964 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007647 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.014156 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007467 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008483 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009276 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007549 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012629 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.013818 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007590 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008767 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010214 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.024634 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014582 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019607 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.020618 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014384 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.011761 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015837 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017429 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008977 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010352 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008405 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.007281 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.007353 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.008195 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008282 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009176 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.008764 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.009704 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.013747 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.015560 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007305 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008153 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.009412 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.010963 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.010955 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.012806 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017447 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020442 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.009095 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010693 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008521 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010334 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008479 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009272 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007546 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012624 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.013812 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011006 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015390 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022523 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013267 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020411 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012384 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010587 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.007278 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.007350 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.008191 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008278 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009172 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.008760 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.009700 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.013741 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.015553 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007302 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008149 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.009408 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.010959 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.010950 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.012800 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017280 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.025645 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015956 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.024067 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013449 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012871 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007898 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007586 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008764 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009028 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010462 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.024623 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.012776 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019599 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.020504 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014378 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007643 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.007739 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007463 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008974 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009091 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008517 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010210 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014576 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020609 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011756 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017421 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010348 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008401 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015507 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.022954 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.014150 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020433 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010689 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010329 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.013185 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.008869 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008747 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015831 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.007210 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= 0.310173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306834 8.349389 2 0.310238 8.442005 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.992737905465646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1830 % Double Excitation Contribution (+/-): 0.6972 % / 2.1198 % ||T1||/||T2|| : 5.8735 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 | 64 | | 0.536340 | | 2 3 | 2 1 | 65 | | -0.371992 | | 3 2 | 1 1 | 33 | | 0.536341 | | 3 2 | 2 1 | 34 | | -0.371991 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011395 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013251 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008363 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012171 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017541 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011620 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007635 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007700 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007416 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013084 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018258 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.026797 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016601 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025196 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014350 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013405 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008182 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017072 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008888 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009305 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007243 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010930 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010124 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015326 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010466 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.006977 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007458 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007963 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008542 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008929 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009894 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009127 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.009899 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014604 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016346 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007345 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008128 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009712 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011246 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011908 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008209 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016593 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019126 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023930 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011167 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014671 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018414 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021394 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009843 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011535 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008913 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010693 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007214 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009198 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010610 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006874 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007983 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007882 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009212 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012114 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014484 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.006758 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007510 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.006977 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.007458 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007963 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008542 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008929 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009894 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009127 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009899 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.014604 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.016346 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013084 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018258 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.026797 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016601 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025196 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014350 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013405 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008182 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007214 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009198 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010610 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006874 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007983 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007882 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009212 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012171 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017541 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011620 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017072 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008888 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009305 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.007345 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008128 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009712 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011246 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011395 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013251 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008209 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007243 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019126 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010124 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011167 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009843 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008913 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007416 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011908 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016593 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023930 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014671 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021394 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011535 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010693 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010930 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015326 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010466 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014484 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.006758 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007510 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008363 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007635 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007700 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018414 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.006714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0648 % Double Excitation Contribution (+/-): 0.7319 % / 2.2033 % ||T1||/||T2|| : 5.7505 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 | 64 | | -0.548249 | | 2 3 | 2 1 | 65 | | 0.366396 | | 3 2 | 1 1 | 33 | | 0.548250 | | 3 2 | 2 1 | 34 | | -0.366396 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011647 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013540 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009302 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012758 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017825 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011773 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007832 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007420 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007591 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013989 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019152 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.027760 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.017199 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025928 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014722 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013761 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008385 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017060 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008799 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009253 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007236 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010963 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010402 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015245 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010475 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007166 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007646 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008170 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008756 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009148 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010153 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009358 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010134 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014967 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016739 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007507 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008300 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009930 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011497 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012268 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008730 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017086 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.020074 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.024602 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011722 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.015064 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019273 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021908 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010198 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011780 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009291 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010919 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007137 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009089 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010471 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007870 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007763 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009067 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012458 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014324 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007403 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.007166 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.007646 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008170 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008756 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009148 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010153 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.009358 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.010134 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.014967 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.016739 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.013989 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019152 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.027760 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.017199 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025928 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.014722 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013761 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008385 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.007137 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009089 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010471 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007870 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007763 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009067 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012758 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.017825 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011773 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017060 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008799 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009253 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.007507 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008300 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009930 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011497 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011647 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013540 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008730 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007236 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020074 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010402 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.011722 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.010198 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009291 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007591 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.012268 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017086 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.024602 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.015064 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021908 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.011780 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010919 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010963 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.015245 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010475 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014324 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007403 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009302 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.007832 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007420 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019273 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.006853 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306831 8.349286 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.996145279935277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1861 % Double Excitation Contribution (+/-): 0.6963 % / 2.1176 % ||T1||/||T2|| : 5.8769 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 | 64 | | 0.536356 | | 2 3 | 2 1 | 65 | | -0.371992 | | 3 2 | 1 1 | 33 | | 0.536356 | | 3 2 | 2 1 | 34 | | -0.371992 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011391 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013247 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008358 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012161 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017528 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011613 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007635 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007702 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007414 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013066 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018233 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.026767 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016586 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025185 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014346 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013402 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008183 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017069 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008888 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009305 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007238 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010922 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010113 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015317 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010461 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.006969 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007449 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007954 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008532 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008916 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009880 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009118 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.009890 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014592 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.016333 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007340 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008123 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009707 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011240 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011891 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008196 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016574 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019100 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023906 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011155 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014659 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018401 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021382 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009839 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011530 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008911 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010691 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007210 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009193 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010605 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006872 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007980 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007882 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009211 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012108 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014481 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.006758 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007510 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.006969 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.007449 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.007954 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008532 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008916 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009880 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009118 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009890 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.014592 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.016333 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013066 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018233 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.026767 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016586 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025185 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014346 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013402 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008183 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007210 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009193 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010605 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006872 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007980 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007882 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009211 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012161 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017528 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011613 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017069 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008888 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009305 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.007340 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008123 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009707 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011240 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011391 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013247 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008196 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007238 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019100 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010113 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011155 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009839 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008911 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007414 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011891 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016574 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023906 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014659 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021382 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011530 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010691 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010922 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015317 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010461 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014481 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.006758 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007510 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008358 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007635 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007702 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018401 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.006710 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9908046130 Total MP2 energy: -107.2974713960 Total CC2 energy: -107.3015511422 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2251605 | 6.12693 | 49417.026 | 91.91 | | ^1A1 | 2 | 0.2782413 | 7.57133 | 61066.896 | 92.19 | | ^1A1 | 3 | 0.2835984 | 7.71710 | 62242.644 | 91.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2241980 | 6.10074 | 49205.775 | 96.78 | | ^3A1 | 2 | 0.2737415 | 7.44889 | 60079.320 | 97.33 | | ^3A1 | 3 | 0.2770569 | 7.53910 | 60806.971 | 97.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2145383 | 5.83788 | 47085.708 | 91.80 | | ^1B1 | 2 | 0.2898318 | 7.88672 | 63610.731 | 92.01 | | ^1B1 | 3 | 0.2941628 | 8.00458 | 64561.263 | 92.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2140498 | 5.82459 | 46978.494 | 97.01 | | ^3B1 | 2 | 0.2889038 | 7.86147 | 63407.044 | 96.91 | | ^3B1 | 3 | 0.2921485 | 7.94977 | 64119.184 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2145383 | 5.83788 | 47085.708 | 91.80 | | ^1B2 | 2 | 0.2898318 | 7.88672 | 63610.731 | 92.01 | | ^1B2 | 3 | 0.2941628 | 8.00458 | 64561.263 | 92.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2140498 | 5.82459 | 46978.494 | 97.01 | | ^3B2 | 2 | 0.2889038 | 7.86147 | 63407.044 | 96.91 | | ^3B2 | 3 | 0.2921485 | 7.94977 | 64119.184 | 97.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2782414 | 7.57133 | 61066.933 | 91.88 | | ^1A2 | 2 | 0.2794618 | 7.60454 | 61334.782 | 92.13 | | ^1A2 | 3 | 0.3445364 | 9.37531 | 75616.996 | 91.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2770553 | 7.53906 | 60806.604 | 97.19 | | ^3A2 | 2 | 0.2792187 | 7.59793 | 61281.425 | 97.05 | | ^3A2 | 3 | 0.3440936 | 9.36326 | 75519.818 | 96.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0763906006 2 ^1A1 -107.0233098908 3 ^1A1 -107.0179527855 1 ^3A1 -107.0773531328 2 ^3A1 -107.0278096155 3 ^3A1 -107.0244941947 1 ^1B1 -107.0870128672 2 ^1B1 -107.0117193245 3 ^1B1 -107.0073883788 1 ^3B1 -107.0875013719 2 ^3B1 -107.0126473895 3 ^3B1 -107.0094026430 1 ^1B2 -107.0870128672 2 ^1B2 -107.0117193245 3 ^1B2 -107.0073883788 1 ^3B2 -107.0875013719 2 ^3B2 -107.0126473895 3 ^3B2 -107.0094026430 1 ^1A2 -107.0233097219 2 ^1A2 -107.0220893086 3 ^1A2 -106.9570147530 1 ^3A2 -107.0244958645 2 ^3A2 -107.0223324209 3 ^3A2 -106.9574575284 Total SCF energy: -106.9908046130 Total RSTAR energy: -107.3015511422 Total CCSD energy: -107.2924868880 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2660795 | 7.24039 | 58397.705 | 95.34 | | ^1A1 | 2 | 0.3104573 | 8.44797 | 68137.490 | 95.21 | | ^1A1 | 3 | 0.3259149 | 8.86860 | 71530.050 | 95.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2635298 | 7.17101 | 57838.104 | 98.37 | | ^3A1 | 2 | 0.3017910 | 8.21215 | 66235.464 | 98.58 | | ^3A1 | 3 | 0.3073264 | 8.36278 | 67450.355 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2503214 | 6.81159 | 54939.200 | 95.12 | | ^1B1 | 2 | 0.3274426 | 8.91017 | 71865.339 | 95.36 | | ^1B1 | 3 | 0.3294914 | 8.96592 | 72315.010 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2477824 | 6.74250 | 54381.955 | 98.39 | | ^3B1 | 2 | 0.3251540 | 8.84789 | 71363.058 | 98.43 | | ^3B1 | 3 | 0.3258586 | 8.86706 | 71517.687 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2503214 | 6.81159 | 54939.200 | 95.12 | | ^1B2 | 2 | 0.3274426 | 8.91017 | 71865.339 | 95.36 | | ^1B2 | 3 | 0.3294914 | 8.96592 | 72315.010 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2477824 | 6.74250 | 54381.955 | 98.39 | | ^3B2 | 2 | 0.3251540 | 8.84789 | 71363.058 | 98.43 | | ^3B2 | 3 | 0.3258586 | 8.86706 | 71517.687 | 98.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3104584 | 8.44800 | 68137.746 | 95.07 | | ^1A2 | 2 | 0.3117434 | 8.48297 | 68419.759 | 95.30 | | ^1A2 | 3 | 0.3840536 | 10.45063 | 84290.028 | 95.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3073253 | 8.36275 | 67450.105 | 98.49 | | ^3A2 | 2 | 0.3113308 | 8.47174 | 68329.211 | 98.42 | | ^3A2 | 3 | 0.3831883 | 10.42708 | 84100.107 | 98.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0264073623 2 ^1A1 -106.9820296363 3 ^1A1 -106.9665719951 1 ^3A1 -107.0289570940 2 ^3A1 -106.9906959045 3 ^3A1 -106.9851604527 1 ^1B1 -107.0421654700 2 ^1B1 -106.9650443059 3 ^1B1 -106.9629954578 1 ^3B1 -107.0447044686 2 ^3B1 -106.9673328681 3 ^3B1 -106.9666283278 1 ^1B2 -107.0421654700 2 ^1B2 -106.9650443059 3 ^1B2 -106.9629954578 1 ^3B2 -107.0447044686 2 ^3B2 -106.9673328681 3 ^3B2 -106.9666283278 1 ^1A2 -106.9820284733 2 ^1A2 -106.9807435273 3 ^1A2 -106.9084332599 1 ^3A2 -106.9851615936 2 ^3A2 -106.9811560921 3 ^3A2 -106.9092986005 Total SCF energy: -106.9908046130 Total RSTAR energy: -107.2924868880 Total CC3 energy: -107.3029758976 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2615393 | 7.11685 | 57401.250 | 91.01 | | ^1A1 | 2 | 0.3091234 | 8.41168 | 67844.754 | 91.74 | | ^1A1 | 3 | 0.3213086 | 8.74325 | 70519.085 | 90.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2597218 | 7.06739 | 57002.340 | 96.48 | | ^3A1 | 2 | 0.3022265 | 8.22400 | 66331.056 | 97.36 | | ^3A1 | 3 | 0.3068278 | 8.34921 | 67340.912 | 97.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2475406 | 6.73592 | 54328.881 | 91.14 | | ^1B1 | 2 | 0.3244802 | 8.82955 | 71215.167 | 91.38 | | ^1B1 | 3 | 0.3278589 | 8.92150 | 71956.715 | 91.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2458930 | 6.69109 | 53967.267 | 96.83 | | ^3B1 | 2 | 0.3228230 | 8.78446 | 70851.460 | 96.82 | | ^3B1 | 3 | 0.3248681 | 8.84011 | 71300.302 | 96.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2475406 | 6.73592 | 54328.881 | 91.14 | | ^1B2 | 2 | 0.3244802 | 8.82955 | 71215.167 | 91.38 | | ^1B2 | 3 | 0.3278589 | 8.92150 | 71956.715 | 91.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2458930 | 6.69109 | 53967.267 | 96.83 | | ^3B2 | 2 | 0.3228230 | 8.78446 | 70851.460 | 96.82 | | ^3B2 | 3 | 0.3248681 | 8.84011 | 71300.302 | 96.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3091244 | 8.41170 | 67844.965 | 91.44 | | ^1A2 | 2 | 0.3104630 | 8.44813 | 68138.742 | 91.63 | | ^1A2 | 3 | 0.3821790 | 10.39962 | 83878.605 | 91.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3068306 | 8.34929 | 67341.536 | 97.19 | | ^3A2 | 2 | 0.3102380 | 8.44201 | 68089.368 | 97.06 | | ^3A2 | 3 | 0.3815192 | 10.38167 | 83733.788 | 96.75 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0414365554 2 ^1A1 -106.9938524526 3 ^1A1 -106.9816672999 1 ^3A1 -107.0432541223 2 ^3A1 -107.0007493673 3 ^3A1 -106.9961481216 1 ^1B1 -107.0554352980 2 ^1B1 -106.9784957179 3 ^1B1 -106.9751169775 1 ^3B1 -107.0570829337 2 ^3B1 -106.9801528891 3 ^3B1 -106.9781078159 1 ^1B2 -107.0554352980 2 ^1B2 -106.9784957179 3 ^1B2 -106.9751169775 1 ^3B2 -107.0570829337 2 ^3B2 -106.9801528891 3 ^3B2 -106.9781078159 1 ^1A2 -106.9938514886 2 ^1A2 -106.9925129432 3 ^1A2 -106.9207968497 1 ^3A2 -106.9961452799 2 ^3A2 -106.9927379055 3 ^3A2 -106.9214566833 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 23959.412 6060.981 Date and time (Linux) : Wed Jan 22 23:44:46 2020 Host name : nazare074.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 39 minutes 26 seconds Total wall time used in DALTON: 1 hour 41 minutes 3 seconds Date and time (Linux) : Wed Jan 22 23:44:46 2020 Host name : nazare074.cluster