************************************************************************ *************** 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 21:40:54 2020 Host name : nazare082.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 2.300 ******************************************************************* *********** 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 0.62030285 Isotope 1 3 : 0.00000000 0.00000000 -1.67969715 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6796971471 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6203028529 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.590161 0.000000 1.000000 0.000000 IC 7.590161 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 66583.44 MHz ( 2.220984 cm-1) @ Nuclear repulsion energy : 11.739130434783 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 0.54363424 1.38178031 4.60912299 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.57 seconds Total CPU time used in HERMIT: 4.89 seconds Total wall time used in HERMIT: 1.24 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 -26.383288 -2.576268 -1.558616 -0.685604 -0.180306 -0.105117 Huckel EWMO eigenvalues for symmetry : 2 -0.739660 -0.120340 Huckel EWMO eigenvalues for symmetry : 3 -0.739660 -0.120340 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:40:55 2020 Host name : nazare082.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 1.24 seconds WALL time used in FORMSUP is 0.66 seconds @ 1 -106.789255385 1.97D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.969566 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.900772071 7.81D-01 -1.12D-01 4 1 1 0 Virial theorem: -V/T = 2.005260 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.921609336 1.56D-01 -2.08D-02 4 1 1 0 Virial theorem: -V/T = 1.992010 @ MULPOP Li 0.55; F -0.55; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.923543646 3.06D-02 -1.93D-03 4 1 1 0 Virial theorem: -V/T = 1.993909 @ MULPOP Li 0.52; F -0.52; ----------------------------------------------------------------------------- @ 5 -106.923743491 7.16D-03 -2.00D-04 4 1 1 0 Virial theorem: -V/T = 1.993864 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 6 -106.923755964 1.58D-03 -1.25D-05 4 1 1 0 Virial theorem: -V/T = 1.993879 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 7 -106.923756541 2.58D-04 -5.77D-07 4 1 1 0 Virial theorem: -V/T = 1.993883 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 8 -106.923756549 3.02D-05 -8.51D-09 4 1 1 0 Virial theorem: -V/T = 1.993883 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 9 -106.923756549 4.14D-06 -1.35D-10 4 1 1 0 Virial theorem: -V/T = 1.993883 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 10 -106.923756549 8.36D-07 -2.15D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.923756549440 8.36D-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 -26.12418708 -2.39567830 -1.41236816 -0.53265024 0.00132465 0.04816892 0.06132341 0.13719115 0.17191386 0.18876044 0.22041354 0.35089453 0.43597080 0.44870164 0.46712134 0.50914755 0.61540150 0.73755205 0.83744378 0.93449449 1.00704011 1.08853017 1.21598809 1.25856516 2 B1 -0.52224321 0.03442842 0.11805061 0.19810166 0.31475155 0.46343306 0.49657962 0.58278232 0.68114408 0.94588807 1.10268730 1.25737909 1.36709123 1.37212119 1.48003248 1.57047702 1.94933443 2.55294284 3.14693131 4.38836029 4.78437060 3 B2 -0.52224321 0.03442842 0.11805061 0.19810166 0.31475155 0.46343306 0.49657962 0.58278232 0.68114408 0.94588807 1.10268730 1.25737909 1.36709123 1.37212119 1.48003248 1.57047702 1.94933443 2.55294284 3.14693131 4.38836029 4.78437060 4 A2 0.17191386 0.46712134 0.50914755 1.00704011 1.21598809 1.25856516 1.33563203 1.99771486 2.34951237 4.84299308 5.91028544 12.08537847 12.09288184 15.22474689 15.54900480 31.86355383 E(LUMO) : 0.00132465 au (symmetry 1) - E(HOMO) : -0.52224321 au (symmetry 2) ------------------------------------------ gap : 0.52356786 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.495 0.974 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.923756549440 @ Nuclear repulsion: 11.739130434783 @ Electronic energy: -118.662886984222 @ Final gradient norm: 0.000000835849 Date and time (Linux) : Wed Jan 22 21:40:56 2020 Host name : nazare082.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0000 0.9902 0.1236 -0.0433 -0.0045 -0.0396 -0.0459 2 Li :s 0.0001 0.0235 -0.1044 0.2059 -0.1008 -0.0834 0.0559 3 Li :s 0.0004 0.0298 -0.0887 0.1071 -10.7940 -13.3184 -36.0375 4 Li :s 0.0007 -0.0525 0.0212 -0.0515 19.0610 25.5834 63.1738 5 Li :s -0.0000 0.0021 -0.0011 0.0027 -2.7607 -2.9046 -6.1828 6 Li :pz -0.0000 -0.0138 -0.0647 0.1356 0.0211 -0.0069 -0.0301 7 Li :pz 0.0006 -0.0501 0.0670 -0.0097 -0.0690 1.4588 -0.7109 8 Li :pz -0.0000 -0.0004 -0.0009 -0.0229 -0.0305 0.9978 -1.0032 9 Li :pz 0.0000 -0.0000 0.0002 0.0014 0.4751 -1.3512 0.7021 10 Li :dxx 0.0000 -0.0003 0.0030 -0.0103 0.0338 -0.0230 0.0820 11 Li :dyy 0.0000 -0.0003 0.0030 -0.0103 0.0338 -0.0230 0.0820 12 Li :dzz -0.0000 -0.0078 -0.0120 0.0198 -0.0267 0.3453 -0.0779 13 Li :dxx -0.0002 -0.0031 0.0111 -0.0092 -0.1441 -0.1536 -0.2925 14 Li :dyy -0.0002 -0.0031 0.0111 -0.0092 -0.1441 -0.1536 -0.2925 15 Li :dzz 0.0000 -0.0026 0.0182 -0.0015 0.0129 -0.8159 -0.0892 16 Li :dxx -0.0001 0.0069 -0.0014 0.0062 -2.0640 -2.9025 -6.9109 17 Li :dyy -0.0001 0.0069 -0.0014 0.0062 -2.0640 -2.9025 -6.9109 18 Li :dzz -0.0001 0.0076 -0.0045 -0.0119 -2.1200 -2.7098 -6.8937 19 Li :fxxz 0.0000 0.0040 -0.0071 0.0006 0.0105 -0.0883 0.0412 20 Li :fyyz 0.0000 0.0040 -0.0071 0.0006 0.0105 -0.0883 0.0412 21 Li :fzzz 0.0000 0.0011 -0.0127 0.0124 -0.0050 0.0210 -0.0221 22 Li :fxxz -0.0000 0.0034 -0.0053 0.0034 0.0202 -0.1768 0.0954 23 Li :fyyz -0.0000 0.0034 -0.0053 0.0034 0.0202 -0.1768 0.0954 24 Li :fzzz -0.0000 0.0039 -0.0064 -0.0003 0.0246 -0.1918 0.1088 25 Li :g500 0.0000 0.0004 -0.0002 -0.0002 0.0073 -0.0068 0.0136 26 Li :g500 0.0000 0.0007 -0.0003 -0.0005 0.0147 -0.0135 0.0273 27 Li :g500 0.0000 0.0005 -0.0014 -0.0011 0.0018 0.0513 0.0060 28 Li :g500 0.0000 0.0004 -0.0002 -0.0002 0.0073 -0.0068 0.0136 29 Li :g500 0.0000 0.0005 -0.0014 -0.0011 0.0018 0.0513 0.0060 30 Li :g500 0.0000 -0.0003 -0.0024 0.0008 -0.0083 0.0751 -0.0183 31 F :s 1.0018 -0.0018 0.0081 0.0017 -0.0008 0.0017 -0.0022 32 F :s 0.0076 0.0939 -0.9389 -0.0403 0.0205 0.0428 -0.0351 33 F :s 0.0003 -0.0027 -0.0005 -0.0197 0.0121 -0.0253 0.0290 34 F :s -0.0025 -0.0000 0.0029 0.0083 0.0209 -0.0075 0.0308 35 F :s -0.0045 0.0278 0.0397 -0.0648 0.0356 -1.0769 0.4229 36 F :pz -0.0009 -0.0548 0.0434 -0.9640 0.0042 0.0324 -0.0052 37 F :pz 0.0004 0.0031 -0.0045 -0.0056 0.0121 -0.0952 0.0515 38 F :pz 0.0002 -0.0109 0.0120 0.0710 -0.0530 0.4041 -0.2175 39 F :pz 0.0004 -0.0005 -0.0094 -0.0310 -0.0121 0.2943 -0.1387 46 F :dxx 0.0003 -0.0016 -0.0028 -0.0127 0.0119 -0.0180 0.0278 47 F :dyy 0.0003 -0.0016 -0.0028 -0.0127 0.0119 -0.0180 0.0278 48 F :dzz 0.0003 0.0040 -0.0116 -0.0014 0.0131 -0.0398 0.0321 52 F :fxxz 0.0000 0.0014 -0.0009 -0.0066 0.0052 -0.0372 0.0201 53 F :fyyz 0.0000 0.0014 -0.0009 -0.0066 0.0052 -0.0372 0.0201 54 F :fzzz 0.0000 0.0001 0.0008 -0.0098 0.0048 -0.0360 0.0197 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0570 0.0000 0.0532 0.0274 -0.1087 -0.0676 0.2522 2 Li :s -0.0955 0.0000 0.2547 -0.0524 -0.0730 0.0750 0.5445 3 Li :s -25.4671 -0.0000 61.6859 -6.3330 -43.3161 -41.0437 -43.3516 4 Li :s 50.1681 0.0000-103.0050 10.4029 87.9847 76.2200 54.0003 5 Li :s -3.6392 -0.0000 6.6300 -0.5180 -4.3472 -3.5502 -2.6753 6 Li :pz -0.0071 -0.0000 -0.0537 0.0069 -0.0811 -0.0231 -0.0392 7 Li :pz 4.0586 0.0000 1.7586 -0.4303 9.1162 2.8526 -15.2585 8 Li :pz 2.0555 0.0000 0.8434 -2.3844 2.2017 -0.8509 -1.7239 9 Li :pz -0.9651 0.0000 -0.3117 0.8444 -0.6087 0.2512 0.4320 10 Li :dxx 0.1229 0.4137 0.0122 0.3059 0.0335 -0.3552 -0.1000 11 Li :dyy 0.1229 -0.4137 0.0122 0.3059 0.0335 -0.3552 -0.1000 12 Li :dzz 0.3908 0.0000 0.0855 -0.8059 0.8960 0.5905 -2.4662 13 Li :dxx -1.2414 -1.8576 -0.2771 -1.1568 -1.7320 1.4850 2.2521 14 Li :dyy -1.2414 1.8576 -0.2771 -1.1568 -1.7320 1.4850 2.2521 15 Li :dzz -0.0873 -0.0000 0.6229 2.5433 0.0054 -2.2032 4.8989 16 Li :dxx -5.4967 0.9145 12.1433 -0.8382 -10.7886 -9.9609 -6.5054 17 Li :dyy -5.4967 -0.9145 12.1433 -0.8382 -10.7886 -9.9609 -6.5054 18 Li :dzz -6.3787 -0.0000 11.5680 -2.1567 -11.5062 -9.1003 -6.7402 19 Li :fxxz -0.2021 0.0135 -0.0896 0.1562 -0.4391 0.0758 0.4492 20 Li :fyyz -0.2021 -0.0135 -0.0896 0.1562 -0.4391 0.0758 0.4492 21 Li :fzzz 0.0253 0.0000 0.0321 -0.0690 0.0786 0.0028 -0.1969 22 Li :fxxz -0.4731 -0.0384 -0.2661 0.1460 -1.1023 -0.3937 1.9158 23 Li :fyyz -0.4731 0.0384 -0.2661 0.1460 -1.1023 -0.3937 1.9158 24 Li :fzzz -0.4434 -0.0000 -0.2343 0.3788 -1.0130 0.2299 1.1196 25 Li :g500 0.0478 0.1412 0.0270 0.0890 0.0327 -0.1486 -0.0428 26 Li :g500 0.0955 -0.0000 0.0541 0.1780 0.0655 -0.2972 -0.0857 27 Li :g500 0.0545 0.1418 0.0120 -0.0841 0.0563 0.0665 -0.5321 28 Li :g500 0.0478 -0.1412 0.0270 0.0890 0.0327 -0.1486 -0.0428 29 Li :g500 0.0545 -0.1418 0.0120 -0.0841 0.0563 0.0665 -0.5321 30 Li :g500 0.0417 0.0000 0.0066 -0.2021 0.1054 0.2365 -0.6390 31 F :s -0.0047 0.0000 -0.0009 -0.0176 -0.0091 -0.0253 0.0286 32 F :s -0.0889 -0.0000 -0.0158 0.0384 0.0986 -0.1594 0.0687 33 F :s 0.0445 -0.0000 0.0090 0.2552 0.1149 0.3338 -0.3743 34 F :s 0.1938 -0.0000 0.0831 0.5267 0.5225 0.8355 -1.3559 35 F :s -3.9056 -0.0000 -1.9293 -1.3402 -9.0754 -5.9883 17.3894 36 F :pz 0.0352 -0.0000 0.0603 0.0974 0.0034 0.0213 0.0897 37 F :pz -0.1937 -0.0000 -0.0827 0.2389 -0.3994 0.1302 0.3698 38 F :pz 0.7989 0.0000 0.3417 -1.0328 1.6602 -0.5286 -1.5796 39 F :pz 0.9054 0.0000 0.4690 0.1031 2.1469 0.7595 -3.4924 40 F :dxx 0.0010 0.0002 0.0003 0.0069 0.0029 0.0094 -0.0100 41 F :dyy 0.0010 -0.0002 0.0003 0.0069 0.0029 0.0094 -0.0100 42 F :dzz 0.0021 -0.0000 0.0002 0.0071 0.0058 0.0082 -0.0120 43 F :dxx 0.0049 0.0001 0.0013 0.0191 0.0109 0.0239 -0.0275 44 F :dyy 0.0049 -0.0001 0.0013 0.0191 0.0109 0.0239 -0.0275 45 F :dzz 0.0000 -0.0000 -0.0007 0.0186 0.0026 0.0270 -0.0283 46 F :dxx 0.0814 0.0003 0.0250 0.2740 0.1941 0.3726 -0.4982 47 F :dyy 0.0814 -0.0003 0.0250 0.2740 0.1941 0.3726 -0.4982 48 F :dzz 0.0062 -0.0000 -0.0009 0.2931 0.0524 0.4081 -0.4171 52 F :fxxz -0.0708 0.0001 -0.0308 0.0982 -0.1467 0.0438 0.1455 53 F :fyyz -0.0708 -0.0001 -0.0308 0.0982 -0.1467 0.0438 0.1455 54 F :fzzz -0.0679 -0.0000 -0.0287 0.0956 -0.1426 0.0462 0.1384 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0605 -0.0041 0.0456 0.0009 0.0841 0.0013 -0.0000 2 Li :px -0.0279 -0.1642 -0.3855 0.3342 1.5529 -0.1005 0.0000 3 Li :px -0.0234 0.6503 2.2087 -1.1926 -2.5142 -0.1157 0.0000 4 Li :px 0.0033 -1.3470 -1.2345 0.4718 0.8345 0.0403 0.0000 5 Li :dxz -0.0281 0.0931 -0.2203 -0.8984 0.4562 -0.9109 -0.0000 6 Li :dxz 0.0038 -0.3841 0.9965 4.0030 -2.3024 4.1953 -0.0000 7 Li :dxz -0.0225 0.1927 -0.6183 -1.7739 0.6222 -1.0320 0.0000 8 Li :fxxx -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 0.0834 9 Li :fxyy -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 -0.2501 10 Li :fxzz -0.0104 0.0157 0.0369 -0.0684 -0.0816 0.2108 -0.0000 11 Li :fxxx -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 -0.2639 12 Li :fxyy -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 0.7917 13 Li :fxzz -0.0020 -0.0307 -0.0701 0.1805 0.1758 -0.8847 -0.0000 14 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 0.0065 15 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 -0.0194 16 Li :g500 -0.0022 0.0309 -0.0740 -0.3023 0.1633 -0.3644 0.0000 17 F :px -0.9087 0.0542 -0.1075 0.1506 -0.1754 -0.0404 -0.0000 18 F :px 0.0059 0.0108 0.0096 -0.0633 -0.0230 0.2012 0.0000 19 F :px 0.0099 -0.0485 -0.0421 0.2639 0.1076 -0.8455 -0.0000 20 F :px -0.0358 0.0182 -0.0358 -0.0913 -0.0490 0.9131 -0.0000 23 F :dxz 0.0148 0.0031 0.0070 -0.0241 -0.0219 0.0584 -0.0000 27 F :fxxx -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 -0.0010 28 F :fxyy -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 0.0029 29 F :fxzz -0.0052 0.0055 0.0038 -0.0261 -0.0119 0.0730 0.0000 Orbital 8 9 10 11 1 Li :px 0.0376 0.3310 0.0149 0.1047 2 Li :px -1.3094 0.6422 -3.4518 -2.3007 3 Li :px 1.0169 2.0928 0.1959 0.1382 4 Li :px -0.2710 -0.5658 -0.0445 -0.0292 5 Li :dxz 1.9069 -0.6391 -1.6351 2.1738 6 Li :dxz -8.8878 3.1565 3.1914 -10.4414 7 Li :dxz 1.3701 -0.3842 -0.7958 1.0021 8 Li :fxxx -0.0080 0.1665 0.0981 0.1785 9 Li :fxyy -0.0080 0.1665 0.0981 0.1785 10 Li :fxzz 0.2517 0.1827 -0.2564 -0.6145 11 Li :fxxx 0.0397 -0.5401 0.2626 0.0905 12 Li :fxyy 0.0397 -0.5401 0.2626 0.0905 13 Li :fxzz -0.9235 -0.2015 -0.6575 -0.1083 14 Li :g500 0.6237 -0.2333 -0.4973 0.8603 15 Li :g500 0.6237 -0.2333 -0.4973 0.8603 16 Li :g500 0.6141 -0.2022 -0.6148 0.8081 17 F :px 0.2940 -0.1565 -0.1642 -0.3515 18 F :px 0.3778 -0.0559 0.5786 0.4574 19 F :px -1.6084 0.2357 -2.5935 -2.1007 20 F :px 1.8220 -0.9620 5.1300 3.4925 22 F :dxz 0.0025 -0.0026 -0.0039 -0.0264 23 F :dxz 0.0306 0.0295 -0.1589 -0.2770 24 F :fxxx 0.0051 -0.0009 0.0100 0.0097 25 F :fxyy 0.0051 -0.0009 0.0100 0.0097 26 F :fxzz 0.0052 -0.0011 0.0109 0.0068 27 F :fxxx 0.1599 -0.0256 0.2621 0.2107 28 F :fxyy 0.1599 -0.0256 0.2621 0.2107 29 F :fxzz 0.1606 -0.0207 0.2592 0.2286 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0605 -0.0041 0.0456 0.0009 0.0841 0.0013 -0.0000 2 Li :py -0.0279 -0.1642 -0.3855 0.3342 1.5529 -0.1005 0.0000 3 Li :py -0.0234 0.6503 2.2087 -1.1926 -2.5142 -0.1157 -0.0000 4 Li :py 0.0033 -1.3470 -1.2345 0.4718 0.8345 0.0403 -0.0000 5 Li :dyz -0.0281 0.0931 -0.2203 -0.8984 0.4562 -0.9109 0.0000 6 Li :dyz 0.0038 -0.3841 0.9965 4.0030 -2.3024 4.1953 0.0000 7 Li :dyz -0.0225 0.1927 -0.6183 -1.7739 0.6222 -1.0320 0.0000 8 Li :fxxy -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 -0.2501 9 Li :fyyy -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 0.0834 10 Li :fyzz -0.0104 0.0157 0.0369 -0.0684 -0.0816 0.2108 0.0000 11 Li :fxxy -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 0.7917 12 Li :fyyy -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 -0.2639 13 Li :fyzz -0.0020 -0.0307 -0.0701 0.1805 0.1758 -0.8847 -0.0000 14 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 -0.0194 15 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 0.0065 16 Li :g500 -0.0022 0.0309 -0.0740 -0.3023 0.1633 -0.3644 0.0000 17 F :py -0.9087 0.0542 -0.1075 0.1506 -0.1754 -0.0404 -0.0000 18 F :py 0.0059 0.0108 0.0096 -0.0633 -0.0230 0.2012 0.0000 19 F :py 0.0099 -0.0485 -0.0421 0.2639 0.1076 -0.8455 0.0000 20 F :py -0.0358 0.0182 -0.0358 -0.0913 -0.0490 0.9131 -0.0000 23 F :dyz 0.0148 0.0031 0.0070 -0.0241 -0.0219 0.0584 -0.0000 27 F :fxxy -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 0.0029 28 F :fyyy -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 -0.0010 29 F :fyzz -0.0052 0.0055 0.0038 -0.0261 -0.0119 0.0730 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0376 0.3310 0.0149 0.1047 2 Li :py -1.3094 0.6422 -3.4518 -2.3007 3 Li :py 1.0169 2.0928 0.1959 0.1382 4 Li :py -0.2710 -0.5658 -0.0445 -0.0292 5 Li :dyz 1.9069 -0.6391 -1.6351 2.1738 6 Li :dyz -8.8878 3.1565 3.1914 -10.4414 7 Li :dyz 1.3701 -0.3842 -0.7958 1.0021 8 Li :fxxy -0.0080 0.1665 0.0981 0.1785 9 Li :fyyy -0.0080 0.1665 0.0981 0.1785 10 Li :fyzz 0.2517 0.1827 -0.2564 -0.6145 11 Li :fxxy 0.0397 -0.5401 0.2626 0.0905 12 Li :fyyy 0.0397 -0.5401 0.2626 0.0905 13 Li :fyzz -0.9235 -0.2015 -0.6575 -0.1083 14 Li :g500 0.6237 -0.2333 -0.4973 0.8603 15 Li :g500 0.6237 -0.2333 -0.4973 0.8603 16 Li :g500 0.6141 -0.2022 -0.6148 0.8081 17 F :py 0.2940 -0.1565 -0.1642 -0.3515 18 F :py 0.3778 -0.0559 0.5786 0.4574 19 F :py -1.6084 0.2357 -2.5935 -2.1007 20 F :py 1.8220 -0.9620 5.1300 3.4925 22 F :dyz 0.0025 -0.0026 -0.0039 -0.0264 23 F :dyz 0.0306 0.0295 -0.1589 -0.2770 24 F :fxxy 0.0051 -0.0009 0.0100 0.0097 25 F :fyyy 0.0051 -0.0009 0.0100 0.0097 26 F :fyzz 0.0052 -0.0011 0.0109 0.0068 27 F :fxxy 0.1599 -0.0256 0.2621 0.2107 28 F :fyyy 0.1599 -0.0256 0.2621 0.2107 29 F :fyzz 0.1606 -0.0207 0.2592 0.2286 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8274 -1.7000 0.8280 -3.0804 -0.0939 -0.0000 0.1440 2 Li :dxy -3.7153 7.8501 -3.8406 11.5099 0.5535 0.0000 -0.4328 3 Li :dxy 1.8290 -1.6469 0.7480 -1.4356 -0.0678 -0.0000 0.0462 4 Li :fxyz 0.0271 0.1771 0.3919 0.0907 0.1998 0.0000 1.5863 5 Li :fxyz -0.0768 -0.6014 -1.1449 -0.0407 -0.0524 -0.0000 -1.0329 6 Li :g500 0.2824 -0.5950 0.2824 -1.0723 -0.1684 -0.2887 0.0479 7 Li :g500 0.2824 -0.5950 0.2824 -1.0723 -0.1684 0.2887 0.0479 8 Li :g500 0.2836 -0.5781 0.3243 -1.1084 0.6497 -0.0000 -0.0090 9 F :dxy 0.0005 0.0009 -0.0006 -0.0028 0.0126 -0.0000 0.0083 10 F :dxy 0.0003 -0.0007 -0.0102 -0.0037 -0.0120 0.0000 0.0069 11 F :dxy 0.0007 -0.0049 -0.0542 -0.0070 -0.1870 -0.0000 0.0160 13 F :fxyz 0.0001 0.0074 0.0151 0.0062 0.0372 0.0000 0.0269 Orbital 8 9 10 1 Li :dxy -0.8394 -0.4306 0.1839 2 Li :dxy 9.8815 0.0352 0.5962 3 Li :dxy -0.9518 0.0100 -0.0468 4 Li :fxyz -0.0916 -0.9396 0.3496 5 Li :fxyz 0.0245 0.2376 -0.2236 6 Li :g500 -1.0874 0.0545 -0.0836 7 Li :g500 -1.0874 0.0545 -0.0836 8 Li :g500 -1.1328 -0.4405 -0.0411 9 F :dxy 0.0009 -0.0035 -0.0393 10 F :dxy 0.0150 0.1616 -0.0250 11 F :dxy 0.1236 1.5671 -0.0394 12 F :fxyz -0.0019 0.0010 -0.0917 13 F :fxyz -0.0006 0.0057 1.0579 14 F :g500 -0.0023 -0.0326 -0.0262 15 F :g500 -0.0023 -0.0326 -0.0262 16 F :g500 -0.0027 -0.0313 -0.0287 Total CPU time used in SIRIUS : 2.60 seconds Total wall time used in SIRIUS : 1.00 seconds Date and time (Linux) : Wed Jan 22 21:40:56 2020 Host name : nazare082.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 -26.1242 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.3957 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 : -107.2231826520926177 Iter. 1: Coupled cluster CC2 energy : -107.2230759571393293 Iter. 2: Coupled cluster CC2 energy : -107.2256904984171513 Iter. 3: Coupled cluster CC2 energy : -107.2264695146413658 Iter. 4: Coupled cluster CC2 energy : -107.2263463059114486 Iter. 5: Coupled cluster CC2 energy : -107.2263369780385460 Iter. 6: Coupled cluster CC2 energy : -107.2263520366705478 Iter. 7: Coupled cluster CC2 energy : -107.2263536440731713 Iter. 8: Coupled cluster CC2 energy : -107.2263528545828279 Iter. 9: Coupled cluster CC2 energy : -107.2263528329719122 Iter. 10: Coupled cluster CC2 energy : -107.2263528007355404 Iter. 11: Coupled cluster CC2 energy : -107.2263527848335656 Iter. 12: Coupled cluster CC2 energy : -107.2263527999943591 Iter. 13: Coupled cluster CC2 energy : -107.2263528019754375 CC2 energy converged to within 0.10D-07 is -107.226352801975 Final 2-norm of the CC vector function: 2.80200422D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9237565494 Total MP2 energy: -107.2231826521 Total CC2 energy: -107.2263528020 +--------------------------------------------+ ! 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 0.2473425615 6.7305334722 2 0.3262904033 8.8788135294 3 0.3344536745 9.1009474375 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.979010240484243 @@ 1 2 -106.900062398633182 @@ 1 3 -106.891899127465294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6606 % Double Excitation Contribution : 7.3394 % ||T1||/||T2|| : 3.5532 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 | | 0.783819 | | 1 1 | 3 2 | 59 | | -0.466401 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.055305 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.057292 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.055305 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.057292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.192521 Printed all double excitations greater than 0.054183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5515 % Double Excitation Contribution : 7.4485 % ||T1||/||T2|| : 3.5250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.841518 | | 1 1 | 4 2 | 60 | | 0.327155 | | 1 1 | 7 2 | 63 | | -0.208440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.060780 | | 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.059623 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.064940 | | 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.059623 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.064940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.192407 Printed all double excitations greater than 0.054584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1305 % Double Excitation Contribution : 6.8695 % ||T1||/||T2|| : 3.6820 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 | | 0.575686 | | 2 2 | 2 1 | 114 | | -0.325131 | | 3 3 | 1 1 | 144 | | -0.575686 | | 3 3 | 2 1 | 145 | | 0.325131 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.053079 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.053079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.193008 Printed all double excitations greater than 0.052419 -------------------------- 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 0.2466283476 6.7110987239 2 0.3239887751 8.8161830395 3 0.3286850775 8.9439759280 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.979724454366632 @@ 1 2 -106.902364026855295 @@ 1 3 -106.897667724471177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0628 % Double Excitation Contribution (+/-): 1.0632 % / 1.8740 % ||T1||/||T2|| : 5.7486 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 | | 0.797170 | | 1 1 | 3 2 | 59 | | -0.477026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007114 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.009491 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | 0.007310 | | 1 1 1 1 | 25 1 2 1 | 81 1 | (+) 3241 | 0.007484 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007565 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009447 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.008002 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.011521 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.011430 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.007670 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.006866 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.009637 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.023709 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.008257 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.014840 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023624 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020262 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.015221 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.014490 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | 0.008008 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | 0.008329 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.009958 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.009912 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.012648 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.007913 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.013319 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.011824 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.008152 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.008965 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.012853 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014958 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.021701 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.025244 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.023859 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.026287 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024808 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028127 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.026419 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.029105 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013102 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.014248 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.008022 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.008168 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.016631 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017755 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.009529 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.010108 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.010924 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.012458 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.007597 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.007269 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.007259 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.008194 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008258 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011780 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.014559 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.012701 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.014210 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.014471 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.017036 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014602 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.016203 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.008470 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.009263 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009728 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.010364 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007328 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007223 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.012853 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014958 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.021701 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.025244 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.023859 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.026287 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024808 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028127 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.026419 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.029105 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013102 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.014248 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.008022 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.008168 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.016631 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017755 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.009529 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.010108 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.010924 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.012458 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.007597 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.007269 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.007259 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.008194 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008258 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011780 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.014559 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.012701 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.014210 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.014471 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.017036 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014602 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.016203 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.008470 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.009263 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009728 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.010364 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007328 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.006855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0889 % Double Excitation Contribution (+/-): 1.0933 % / 1.8178 % ||T1||/||T2|| : 5.7751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.826130 | | 1 1 | 4 2 | 60 | | 0.331764 | | 1 1 | 7 2 | 63 | | -0.238296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | -0.007268 | | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.009749 | | 1 1 1 1 | 24 2 2 1 | 80 2 | (+) 3162 | -0.007687 | | 1 1 1 1 | 25 2 2 1 | 81 2 | (+) 3242 | -0.007531 | | 1 1 1 1 | 2 7 2 1 | 58 7 | (-) 1660 | -0.007866 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.009696 | | 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.008698 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.011776 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.012027 | | 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | -0.008060 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.009759 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.025485 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.007938 | | 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | 0.017294 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.025359 | | 1 1 1 1 | 15 2 2 2 | 71 58 | (-) 2543 | 0.006872 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.020981 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.018043 | | 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.013689 | | 1 1 1 1 | 23 2 2 2 | 79 58 | (-) 3139 | -0.007842 | | 1 1 1 1 | 25 2 2 2 | 81 58 | (-) 3298 | -0.007221 | | 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.009362 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011034 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.009084 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.009271 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.007895 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.014810 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.014459 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.023059 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.024123 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.026255 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.028910 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.023958 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.026010 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.028781 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.031777 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.011078 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.012120 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.010402 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.010507 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.017118 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.018413 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.009705 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.010374 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.011048 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.012748 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | 0.008468 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | 0.008064 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (+) 8443 | -0.007272 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | -0.008328 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.008277 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.009542 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.007805 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.010268 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.009538 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.010447 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.010149 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.011768 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.006956 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.007719 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.014810 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.014459 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.023059 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.024123 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.026255 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.028910 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.023958 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.026010 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.028781 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.031777 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.011078 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.012120 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.010402 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.010507 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.017118 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.018413 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.009705 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.010374 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.011048 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.012748 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | 0.008468 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | 0.008064 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (+) 12938 | -0.007272 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | -0.008328 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.008277 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.009542 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.007805 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.010268 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.009538 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.010447 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.010149 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.011768 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.006956 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.007719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.197067 Printed all double excitations greater than 0.006825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6561 % Double Excitation Contribution (+/-): 0.8969 % / 1.4470 % ||T1||/||T2|| : 6.4547 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 | | 0.544075 | | 2 2 | 2 1 | 114 | | -0.346096 | | 3 3 | 1 1 | 144 | | 0.544075 | | 3 3 | 2 1 | 145 | | -0.346096 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (+) 6342 | -0.006235 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.007237 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.006296 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.008286 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.008013 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.007874 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.006475 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.006836 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.007484 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.013040 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.015127 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006271 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.008336 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.008605 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.009126 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.012409 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.013039 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.007081 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.007271 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010652 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011190 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006381 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006569 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.008874 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.009543 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (+) 6406 | -0.006927 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.007243 | | 2 1 2 1 | 1 30 1 2 | 113 86 | (-) 6414 | -0.006461 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (+) 10310 | -0.006235 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.007237 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.006296 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.008286 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.008013 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.007874 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.006475 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.006836 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.007484 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013040 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.015127 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.006271 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.008336 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.008605 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.009126 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.012409 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.013039 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.007081 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.007271 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010652 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011190 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006381 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006569 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.008874 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.009543 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (+) 10374 | -0.006927 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | 0.007243 | | 3 1 3 1 | 1 30 1 2 | 144 86 | (-) 10382 | -0.006461 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012334 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018827 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018546 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022047 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.009615 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.008009 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013301 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007421 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007943 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006510 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008039 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009543 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012546 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.006371 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008214 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.018527 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.019980 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.010696 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.018262 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.016360 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017006 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.016007 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017694 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019217 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.007499 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.008218 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006177 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.006852 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.010336 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.011586 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | 0.006505 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.006549 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.007225 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.019980 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.010696 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017248 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011319 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006964 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012013 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008201 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.009704 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010821 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007109 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.018262 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.016360 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011319 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006964 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.006596 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017006 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.016007 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012013 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008201 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017694 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019217 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.009704 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.010821 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | 0.007499 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | -0.008218 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.006177 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.006852 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.010336 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011586 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007109 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.006505 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.006549 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007225 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.012334 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.018827 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.018546 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022047 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.009615 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.008009 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013301 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007421 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007943 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006510 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008039 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009543 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012546 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.006371 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.197642 Printed all double excitations greater than 0.006124 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2665209325 7.2524034933 2 0.3166634350 8.6168503948 3 0.3454485144 9.4001322507 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.959831869509884 @@ 2 2 -106.909689366984324 @@ 2 3 -106.880904287552809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8688 % Double Excitation Contribution : 7.1312 % ||T1||/||T2|| : 3.6087 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 | | 0.784363 | | 1 2 | 3 1 | 65 | | -0.463607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.058049 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.058181 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.062905 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.061522 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.053740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 Printed all single excitations greater than 0.192737 Printed all double excitations greater than 0.053409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6119 % Double Excitation Contribution : 7.3881 % ||T1||/||T2|| : 3.5405 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 | | 0.818151 | | 2 1 | 2 2 | 33 | | -0.450778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.058231 | | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.055827 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062648 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.057071 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.054909 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.192470 Printed all double excitations greater than 0.054362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9091 % Double Excitation Contribution : 7.0909 % ||T1||/||T2|| : 3.6198 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 | | 0.838837 | | 1 2 | 4 1 | 66 | | -0.337302 | | 1 2 | 7 1 | 69 | | 0.209984 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 26 27 1 2 | 88 83 | 11076 | 0.055781 | | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.067961 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.058558 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.069772 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | -0.057762 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.060907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.192779 Printed all double excitations greater than 0.053257 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2655582915 7.2262087005 2 0.3156117770 8.5882333243 3 0.3436827433 9.3520831749 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.960794510464197 @@ 2 2 -106.910741025007795 @@ 2 3 -106.882670058652948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4802 % Double Excitation Contribution (+/-): 0.7879 % / 1.7319 % ||T1||/||T2|| : 6.2198 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 | | 0.795375 | | 1 2 | 3 1 | 65 | | -0.473532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.018922 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.016754 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.012855 | | 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.011454 | | 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | -0.007577 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.009136 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.015605 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.026107 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.028675 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.029499 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.030896 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.015412 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.010659 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.019179 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | -0.010743 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.011475 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011146 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006755 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.006424 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007948 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.011336 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.013975 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.012138 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.013549 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.013882 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.016287 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.013778 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.015011 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.008064 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.008872 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.009083 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009751 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007314 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.006979 | | 2 1 1 1 | 3 35 1 2 | 3 91 | (+) 12063 | -0.007015 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.009166 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.015696 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.009125 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.011927 | | 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.010922 | | 2 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.006877 | | 2 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.008775 | | 1 1 2 1 | 13 25 1 2 | 75 81 | (-) 10795 | 0.006835 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008694 | | 1 1 2 1 | 19 25 1 2 | 81 81 | (-) 10801 | 0.006703 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010775 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.009200 | | 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | 0.006880 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.009150 | | 1 1 2 1 | 2 26 1 2 | 64 82 | (-) 10918 | -0.006551 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.012544 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.014533 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.021083 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.024373 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.023080 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.025331 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.023898 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.026928 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.025165 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.027211 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.012425 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.013575 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (+) 10940 | 0.008129 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.009035 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.015604 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.016775 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | 0.008842 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | -0.009448 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.010048 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.010486 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.007456 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.008000 | | 1 1 2 1 | 33 26 1 2 | 95 82 | (+) 10949 | 0.006355 | | 1 1 2 1 | 33 26 1 2 | 95 82 | (-) 10949 | -0.006405 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.007002 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.010633 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.010667 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.009820 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006658 | | 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | -0.007191 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018126 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.009433 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.007623 | | 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | 0.011534 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.017571 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.009811 | | 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.007055 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.020144 | | 4 1 3 1 | 14 25 1 2 | 132 81 | (-) 10852 | -0.007909 | | 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | 0.012314 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.006361 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.008117 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.014133 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.015271 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.017040 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.017043 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.009774 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.006898 | | 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | -0.008589 | | 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | -0.007312 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.006350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1037 % Double Excitation Contribution (+/-): 1.0232 % / 1.8732 % ||T1||/||T2|| : 5.7902 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 | | 0.828538 | | 2 1 | 2 2 | 33 | | -0.469609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008103 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007585 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009862 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008596 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.009853 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011880 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.007595 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.011968 | | 2 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | -0.007620 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014981 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.016688 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025657 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.024874 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028987 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.024255 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027899 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.029198 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031596 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.012362 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013258 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.009413 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.009377 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.017643 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.018488 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.010045 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.010445 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.011522 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.012903 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.008280 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.007750 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.007549 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008399 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.014557 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015925 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023654 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025854 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026534 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028835 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025423 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027763 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.028669 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031371 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.012250 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013289 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009409 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.009427 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.017255 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.018449 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.009807 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.010434 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011222 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.012875 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.008153 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.007761 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007377 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008400 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.012673 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.007803 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012910 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011211 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.008216 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008197 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013143 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.009807 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013778 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.011597 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.015802 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.015059 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015891 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.007632 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008102 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009843 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009881 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.008005 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.008469 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.010402 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.026685 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.008193 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.016630 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.025273 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.021052 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.017064 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.014318 | | 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | -0.008119 | | 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | -0.007905 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.009782 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006917 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.007047 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.007889 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.012220 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.013585 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.012647 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.013886 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.014115 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.015463 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.014325 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.015726 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.007527 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.008031 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009178 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009796 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.006925 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.010628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.006807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3868 % Double Excitation Contribution (+/-): 0.8247 % / 1.7885 % ||T1||/||T2|| : 6.1047 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 | | 0.839745 | | 1 2 | 4 1 | 66 | | -0.359098 | | 1 2 | 7 1 | 69 | | 0.233110 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.034211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.197369 Printed all double excitations greater than 0.032331 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2665209325 7.2524034933 2 0.3166634350 8.6168503948 3 0.3454485144 9.4001322507 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.959831869509870 @@ 3 2 -106.909689366984324 @@ 3 3 -106.880904287552795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8688 % Double Excitation Contribution : 7.1312 % ||T1||/||T2|| : 3.6087 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 | | 0.784363 | | 1 3 | 3 1 | 81 | | -0.463607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.053740 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.058049 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.058181 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.062905 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.061522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 Printed all single excitations greater than 0.192737 Printed all double excitations greater than 0.053409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6119 % Double Excitation Contribution : 7.3881 % ||T1||/||T2|| : 3.5405 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 | | 0.818151 | | 3 1 | 2 2 | 33 | | -0.450778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.057071 | | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.054909 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062063 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.058231 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.055827 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.192470 Printed all double excitations greater than 0.054362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9091 % Double Excitation Contribution : 7.0909 % ||T1||/||T2|| : 3.6198 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 | | 0.838837 | | 1 3 | 4 1 | 82 | | -0.337302 | | 1 3 | 7 1 | 85 | | 0.209984 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | -0.057762 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.060907 | | 1 1 3 1 | 11 48 1 2 | 89 104 | 13891 | 0.055781 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.067961 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.058558 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.069772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.192779 Printed all double excitations greater than 0.053257 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2655582915 7.2262087005 2 0.3156117770 8.5882333243 3 0.3436827433 9.3520831749 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.960794510464169 @@ 3 2 -106.910741025007795 @@ 3 3 -106.882670058652948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4802 % Double Excitation Contribution (+/-): 0.7879 % / 1.7319 % ||T1||/||T2|| : 6.2198 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 | | 0.795375 | | 1 3 | 3 1 | 81 | | -0.473532 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 46 2 2 | 45 102 | (-) 13579 | 0.006835 | | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008694 | | 3 1 1 1 | 20 46 2 2 | 51 102 | (-) 13585 | 0.006703 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010775 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.009200 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.014533 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.024373 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.025331 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.026928 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.027211 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.013575 | | 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.009035 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.016775 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | -0.009448 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.010486 | | 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.008000 | | 3 1 1 1 | 3 47 2 2 | 34 103 | (-) 13702 | -0.006405 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.015605 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.026107 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.028675 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.029499 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.030896 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.015412 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.010659 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.019179 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | -0.010743 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.011475 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.010633 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.010667 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.009820 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006658 | | 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | -0.007191 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.009774 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011146 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006755 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007314 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.007623 | | 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | 0.006880 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.009150 | | 4 1 2 1 | 3 47 1 2 | 65 103 | (-) 13733 | -0.006551 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.006361 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018126 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.009433 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006898 | | 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.007055 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.020144 | | 1 1 3 1 | 24 46 1 2 | 102 102 | (-) 13636 | -0.007909 | | 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | 0.012314 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.018922 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.016754 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.012855 | | 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.011454 | | 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | -0.007577 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.009136 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.007002 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007948 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.013975 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.013549 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.016287 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.015011 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.008872 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009751 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.008117 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.014133 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.015271 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.017040 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.017043 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.006979 | | 1 1 3 1 | 29 55 1 2 | 107 111 | (+) 14847 | -0.007015 | | 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.011534 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.017571 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.009811 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.009166 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.015696 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.009125 | | 3 2 1 2 | 21 20 1 1 | 21 132 | (+) 17575 | 0.008775 | | 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | -0.008589 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.011927 | | 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.010922 | | 1 2 3 2 | 55 17 1 1 | 133 129 | (+) 17285 | -0.006877 | | 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | -0.007312 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.006898 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.023080 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.025165 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.013778 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.015604 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.009083 | | 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.007456 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.012544 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.006424 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.012138 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.012425 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.008064 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | -0.008842 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.010048 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.021083 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.011336 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.023898 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.013882 | | 2 1 3 2 | 20 40 1 1 | 83 102 | (+) 32893 | -0.008129 | | 2 1 3 2 | 4 53 1 1 | 67 115 | (+) 34099 | -0.006355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.006350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1037 % Double Excitation Contribution (+/-): 1.0232 % / 1.8732 % ||T1||/||T2|| : 5.7902 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 | | 0.828538 | | 3 1 | 2 2 | 33 | | -0.469609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008103 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007585 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009862 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008596 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.009853 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011880 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.007595 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.011968 | | 3 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | -0.007620 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015925 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025854 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028835 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027763 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031371 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013289 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.009427 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.018449 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.010434 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.012875 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.007761 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008400 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014981 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016688 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025657 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.024874 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028987 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024255 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027899 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.029198 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031596 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.012362 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013258 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009413 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.009377 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.017643 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.018488 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.010045 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.010445 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011522 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.012903 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.008280 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.007750 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007549 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008399 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.012673 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.007803 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012910 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011211 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.008216 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008197 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007889 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013585 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013886 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.015463 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015726 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008031 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009796 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.008005 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006925 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.008469 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.010402 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.026685 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.008193 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.016630 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.025273 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.021052 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.017064 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.014318 | | 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | -0.008119 | | 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | -0.007905 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.009782 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.010628 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013143 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.009807 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.013778 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.011597 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.015802 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.015059 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.015891 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.007632 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.008102 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009843 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009881 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.006917 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.028669 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.012250 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.009409 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.017255 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.009807 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.011222 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.008153 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.007377 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.007047 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.012220 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.012647 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.014115 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.014325 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.007527 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009178 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.014557 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023654 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.026534 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.025423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.006807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3868 % Double Excitation Contribution (+/-): 0.8247 % / 1.7885 % ||T1||/||T2|| : 6.1047 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 | | 0.839745 | | 1 3 | 4 1 | 82 | | -0.359098 | | 1 3 | 7 1 | 85 | | 0.233110 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.034211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.197369 Printed all double excitations greater than 0.032331 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3344541402 9.1009601104 2 0.3356574713 9.1337044149 3 0.4015545478 10.9268550826 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.891898661746353 @@ 4 2 -106.890695330659469 @@ 4 3 -106.824798254133768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8920 % Double Excitation Contribution : 7.1080 % ||T1||/||T2|| : 3.6151 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 | | 0.574941 | | 2 3 | 2 1 | 65 | | -0.324700 | | 3 2 | 1 1 | 33 | | 0.574961 | | 3 2 | 2 1 | 34 | | -0.324710 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012600 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.020377 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.015423 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.013765 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.015034 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022546 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.021973 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024042 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.015449 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.013385 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026423 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.040784 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.044767 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042685 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.046570 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.020353 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.016980 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027693 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.015371 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016346 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013591 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.023328 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.012199 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.014679 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013858 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020814 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.019439 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022003 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011815 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.031250 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.019674 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.027967 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023917 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023739 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036345 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.039697 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037536 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041266 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.017405 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.014426 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.024254 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.013531 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.014998 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011930 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.014378 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014124 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012639 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.020636 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.010796 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012928 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011815 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.031249 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.019674 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.026422 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.040781 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.044765 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042684 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046570 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.020353 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.016980 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027692 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015370 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016345 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013590 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.014378 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.014124 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012639 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022545 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.021972 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024041 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.023328 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.012199 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014679 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.027966 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.023915 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.020376 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.015422 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.013765 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013858 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012599 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015448 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.013385 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.023738 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036343 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039695 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037535 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041266 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017405 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.014425 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.024253 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.013530 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.014997 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.011930 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020813 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019438 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022003 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.020636 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.010796 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012927 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.192761 Printed all double excitations greater than 0.010664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0952 % Double Excitation Contribution : 6.9048 % ||T1||/||T2|| : 3.6719 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 | | 0.578140 | | 2 3 | 2 1 | 65 | | -0.321769 | | 3 2 | 1 1 | 33 | | -0.577932 | | 3 2 | 2 1 | 34 | | 0.321650 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.012669 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020497 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.015506 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.013842 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.019764 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.020839 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023147 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015534 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013460 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.023480 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.039463 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.044498 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042532 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.046756 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.020401 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.017080 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027823 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.015446 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016427 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013663 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.022938 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.011985 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014489 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.013156 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.019765 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019049 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021397 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011892 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.031457 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.019799 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.028134 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024054 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.023480 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.036157 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.039757 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037670 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041613 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.017609 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.014558 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024480 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013673 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.015164 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012029 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014234 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.013985 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012516 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.020612 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.010838 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012915 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011895 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.031466 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.019805 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023495 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.039479 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.044511 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042544 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046773 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.020409 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.017087 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027834 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015452 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016433 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013667 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.014238 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.013989 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012521 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.019775 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.020847 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023153 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022944 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.011989 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014496 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.028144 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024064 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.020505 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.015512 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.013846 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013164 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012674 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015540 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.013464 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.023494 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036171 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039769 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037681 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041628 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017616 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.014564 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.024490 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.013678 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.015169 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012032 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.019774 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019056 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021402 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.020618 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.010842 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192972 Printed all double excitations greater than 0.010511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6512 % Double Excitation Contribution : 7.3488 % ||T1||/||T2|| : 3.5507 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 | | 0.340292 | | 2 3 | 2 1 | 65 | | 0.556784 | | 3 2 | 1 1 | 33 | | 0.340203 | | 3 2 | 2 1 | 34 | | 0.556626 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.013823 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.012016 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.014832 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.012740 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.021621 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.040839 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.041238 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.042422 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013817 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012496 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017447 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023726 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.029889 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.025388 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.030335 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.011683 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011725 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.017374 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.043673 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020687 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015533 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.026605 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.014706 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015618 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012832 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.019080 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.036845 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.036257 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.037983 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.013376 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.021646 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.013604 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.018146 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015062 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015503 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020359 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.026511 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.021598 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.026882 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.015203 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.028823 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.018064 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.026407 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.023018 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018700 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.015347 | | 2 1 3 1 | 31 6 1 2 | 94 62 | 23784 | 0.012914 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.038512 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.018140 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.013021 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.023418 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.012924 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.014278 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.011243 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013110 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.021655 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.013605 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017444 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023736 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.029902 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025395 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.030337 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.011684 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011729 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.017382 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.028835 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.018070 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.026415 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.023024 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018706 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.015352 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.040849 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.041253 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.042438 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.043685 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.020692 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.015538 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.026614 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.014710 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015623 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012835 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.018147 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015068 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.013829 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.012020 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.014837 | | 3 2 2 2 | 4 8 1 1 | 36 120 | 29178 | 0.012917 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019079 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012498 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.013378 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015499 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020367 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.026523 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.021603 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.026883 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.015210 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.012743 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.036855 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.036270 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.037997 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.038523 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.018145 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.013025 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.023425 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.012928 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.014282 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.011246 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.021621 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013110 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192511 Printed all double excitations greater than 0.010843 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3326013285 9.0505425378 2 0.3353765488 9.1260601239 3 0.4003945038 10.8952886780 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.893751473501794 @@ 4 2 -106.890976253193287 @@ 4 3 -106.825958298193456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5554 % Double Excitation Contribution (+/-): 0.7247 % / 1.7199 % ||T1||/||T2|| : 6.3171 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 | | 0.578145 | | 2 3 | 2 1 | 65 | | -0.341301 | | 3 2 | 1 1 | 33 | | 0.578045 | | 3 2 | 2 1 | 34 | | -0.341240 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006316 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009529 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010209 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.007337 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.007737 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.006504 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.006900 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009950 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.010882 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011951 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.006633 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007747 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | -0.006402 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.006713 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011472 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019413 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.022024 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021129 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023333 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.010230 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008526 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013917 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007737 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008236 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006829 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012202 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.006377 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007713 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009034 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006678 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009549 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007945 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010877 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.014342 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.015640 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.009205 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009851 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013086 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014012 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011325 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011988 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010128 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011053 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017190 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.016614 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019483 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016124 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018549 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019330 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020674 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.008098 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008750 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006692 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007241 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011527 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.012190 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.006489 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006812 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007376 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007558 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.006886 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.007517 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.006862 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007380 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006606 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010248 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010787 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006657 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006792 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014345 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.015643 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.009207 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.009853 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011474 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019416 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.022028 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021133 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023338 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.010232 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.008527 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013919 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007738 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008237 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006831 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.006887 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007518 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.006863 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007381 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006607 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009953 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.010884 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011953 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012204 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.006378 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007714 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.006490 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.013089 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.014015 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.011327 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011990 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009531 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010210 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | -0.007338 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.007738 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | 0.006505 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | -0.006901 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011053 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.016616 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006680 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016127 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007947 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006693 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011528 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006658 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006317 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | -0.006634 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007748 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | -0.006403 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.006714 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010129 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017193 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.019486 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018553 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020678 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.008752 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007242 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012191 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.006813 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007559 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009037 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009551 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010879 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010788 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006793 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019334 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010249 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008099 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.006254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4298 % Double Excitation Contribution (+/-): 0.7568 % / 1.8134 % ||T1||/||T2|| : 6.1569 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 | | -0.590228 | | 2 3 | 2 1 | 65 | | 0.330042 | | 3 2 | 1 1 | 33 | | 0.590492 | | 3 2 | 2 1 | 34 | | -0.330188 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006471 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009774 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010468 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.007509 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.007920 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.006664 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.007070 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007340 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011016 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.011063 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012009 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.006792 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007934 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | -0.006554 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.006875 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013368 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020747 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.022909 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021886 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023978 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.010509 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008747 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014270 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007929 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008438 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006997 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011945 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007517 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009263 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006771 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009404 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008141 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010841 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.014728 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.016063 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.009452 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.010111 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013417 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014368 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011606 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012285 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010610 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011721 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017869 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.017431 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.020116 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016851 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019074 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.020109 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021153 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.008359 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008905 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006851 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007410 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011884 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.012444 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.006684 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006944 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007607 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007698 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.006678 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.007304 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.006665 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007176 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006423 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010305 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010402 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006613 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006545 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.014721 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.016055 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.009447 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.010106 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.013365 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020739 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022899 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021876 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023968 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.010505 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008744 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014264 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007926 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008434 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006993 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006676 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007301 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006662 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007173 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006420 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011013 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011059 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012003 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.011939 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007514 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006681 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.013411 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.014362 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011601 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012280 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009770 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010464 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | 0.007506 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.007917 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.006661 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.007066 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.011716 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.017423 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006768 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.016843 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008137 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006849 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011879 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006611 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006468 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.006788 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007931 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.006551 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006871 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010607 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017862 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020106 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.019065 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021144 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.008902 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007407 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.012438 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006941 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007694 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009260 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009400 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010836 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010397 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006542 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007339 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020101 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010300 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008356 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.006413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2899 % Double Excitation Contribution (+/-): 0.8441 % / 1.8660 % ||T1||/||T2|| : 5.9916 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 | | 0.365213 | | 2 3 | 2 1 | 65 | | 0.556694 | | 3 2 | 1 1 | 33 | | 0.365595 | | 3 2 | 2 1 | 34 | | 0.557279 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.006947 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.007398 | | 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | 0.007400 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.012389 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017551 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.020580 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.020124 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008264 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014501 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.016010 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014236 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016286 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.009333 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.021800 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010224 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007764 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013268 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.007407 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007874 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011117 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015546 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.016769 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.018087 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.012493 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.017901 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010665 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011595 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.006852 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.007277 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009113 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.009747 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007643 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008102 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007226 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.020483 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012709 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013112 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014197 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013355 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012217 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013357 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014431 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007424 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008169 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.013209 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.014374 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.008344 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.009018 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.012254 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.013158 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.010809 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.011480 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008665 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009342 | | 2 1 3 1 | 23 6 1 2 | 86 62 | (+) 23776 | -0.007242 | | 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.007650 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.018051 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.019220 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007970 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008952 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.011045 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.011672 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | 0.007152 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.007202 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010654 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011584 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.006844 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.007269 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008255 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014488 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.015995 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014222 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016268 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009323 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.013194 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.014358 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | -0.008335 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.009009 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.012241 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.013144 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.010797 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.011467 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008655 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009331 | | 4 2 1 2 | 12 8 2 1 | 28 120 | (+) 29170 | -0.007234 | | 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.007641 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017527 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020556 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.020102 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.021776 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010213 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007755 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013253 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.007399 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007865 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009103 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.009736 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007635 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008093 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006940 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007390 | | 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | 0.007392 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.020461 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011104 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013098 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.016751 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013342 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.012479 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007417 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.011032 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007219 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012697 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014183 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012204 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014415 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008161 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015527 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.018067 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.017881 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.019199 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008943 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.011658 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.007194 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.012377 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013342 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.018031 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007959 | | 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | -0.007144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.006585 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 : -107.2263528019754375 Iter. 1: Coupled cluster CCSD energy : -107.2155823839320732 Iter. 2: Coupled cluster CCSD energy : -107.2185917910388611 Iter. 3: Coupled cluster CCSD energy : -107.2199520614125987 Iter. 4: Coupled cluster CCSD energy : -107.2198430405987750 Iter. 5: Coupled cluster CCSD energy : -107.2198185951628489 Iter. 6: Coupled cluster CCSD energy : -107.2198137717327882 Iter. 7: Coupled cluster CCSD energy : -107.2198089918530712 Iter. 8: Coupled cluster CCSD energy : -107.2198067063973923 Iter. 9: Coupled cluster CCSD energy : -107.2198068853607111 Iter. 10: Coupled cluster CCSD energy : -107.2198068804108146 CCSD energy converged to within 0.10D-07 is -107.219806880411 Final 2-norm of the CC vector function: 5.38052925D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9237565494 Total RSTAR energy: -107.2263528020 Total CCSD energy: -107.2198068804 +--------------------------------------------+ ! 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 0.2855389934 7.7699112553 2 0.3617788686 9.8445037915 3 0.3661848385 9.9643963324 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.934267887048193 @@ 1 2 -106.858028011849783 @@ 1 3 -106.853622041905638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5160 % Double Excitation Contribution : 4.4840 % ||T1||/||T2|| : 4.6154 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 | | 0.767014 | | 1 1 | 3 2 | 59 | | -0.487200 | | 1 1 | 6 2 | 62 | | -0.205475 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 18 1 2 1 | 74 1 | 2702 | 0.008790 | | 1 1 1 1 | 24 1 2 1 | 80 1 | 3161 | -0.009767 | | 1 1 1 1 | 28 1 2 1 | 84 1 | 3487 | 0.008836 | | 1 1 1 1 | 30 1 2 1 | 86 1 | 3656 | -0.012358 | | 1 1 1 1 | 1 4 2 1 | 57 4 | 1600 | 0.009643 | | 1 1 1 1 | 1 7 2 1 | 57 7 | 1603 | -0.011994 | | 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.015042 | | 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.009659 | | 1 1 1 1 | 1 13 2 1 | 57 13 | 1609 | -0.012786 | | 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | -0.018638 | | 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.012002 | | 1 1 1 1 | 1 15 2 1 | 57 15 | 1611 | -0.009004 | | 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.019065 | | 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | 0.011968 | | 1 1 1 1 | 1 25 2 1 | 57 25 | 1621 | -0.008678 | | 1 1 1 1 | 1 31 2 1 | 57 31 | 1627 | -0.012996 | | 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.011237 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.029915 | | 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | 0.010051 | | 1 1 1 1 | 10 1 2 2 | 66 57 | 2202 | -0.021465 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.034579 | | 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | 0.032048 | | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.026222 | | 1 1 1 1 | 22 1 2 2 | 78 57 | 3060 | -0.023116 | | 1 1 1 1 | 23 1 2 2 | 79 57 | 3138 | 0.013312 | | 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.010838 | | 1 1 1 1 | 25 1 2 2 | 81 57 | 3297 | 0.013908 | | 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | -0.009293 | | 1 1 1 1 | 28 1 2 2 | 84 57 | 3543 | 0.017329 | | 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | 0.017742 | | 1 1 1 1 | 33 1 2 2 | 89 57 | 3973 | 0.009492 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.008896 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.008847 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.018107 | | 1 1 1 1 | 10 3 2 2 | 66 59 | 2204 | 0.013030 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.021557 | | 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.020576 | | 1 1 1 1 | 18 3 2 2 | 74 59 | 2760 | 0.015661 | | 1 1 1 1 | 22 3 2 2 | 78 59 | 3062 | 0.015495 | | 1 1 1 1 | 23 3 2 2 | 79 59 | 3140 | -0.008780 | | 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | -0.009879 | | 1 1 1 1 | 28 3 2 2 | 84 59 | 3545 | -0.011764 | | 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | -0.010768 | | 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | -0.008947 | | 2 1 2 1 | 16 1 1 1 | 128 1 | 8129 | 0.010367 | | 2 1 2 1 | 17 1 1 1 | 129 1 | 8257 | 0.010202 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.015738 | | 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.028257 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.032118 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.035649 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.042066 | | 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.020976 | | 2 1 2 1 | 9 1 1 2 | 121 57 | 7317 | 0.012007 | | 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | 0.028375 | | 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | 0.016594 | | 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | 0.021001 | | 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | -0.011485 | | 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | 0.014299 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.010652 | | 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | 0.009888 | | 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | -0.018198 | | 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | 0.019749 | | 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | -0.023613 | | 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.026071 | | 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.014680 | | 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | -0.018145 | | 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.010655 | | 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | -0.013492 | | 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | -0.009224 | | 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | -0.011218 | | 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | 0.010310 | | 3 1 3 1 | 16 1 1 1 | 159 1 | 12562 | 0.010367 | | 3 1 3 1 | 17 1 1 1 | 160 1 | 12721 | 0.010202 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.015738 | | 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.028257 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.032118 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.035649 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.042066 | | 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.020976 | | 3 1 3 1 | 9 1 1 2 | 152 57 | 11533 | 0.012007 | | 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | 0.028375 | | 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | 0.016594 | | 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | 0.021001 | | 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | -0.011485 | | 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | 0.014299 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.010652 | | 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | 0.009888 | | 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | -0.018198 | | 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | 0.019749 | | 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | -0.023613 | | 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.026071 | | 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.014680 | | 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | -0.018145 | | 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.010655 | | 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | -0.013492 | | 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | -0.009224 | | 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | -0.011218 | | 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | 0.010310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.008470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5076 % Double Excitation Contribution : 4.4924 % ||T1||/||T2|| : 4.6109 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 | | 0.542393 | | 2 2 | 2 1 | 114 | | -0.368426 | | 3 3 | 1 1 | 144 | | -0.542393 | | 3 3 | 2 1 | 145 | | 0.368426 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009926 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.012374 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.010703 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.017464 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.010704 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.012597 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.018433 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.011794 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.016698 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.011172 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.015010 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.008924 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.010914 | | 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | 0.010581 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.009926 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.012374 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.010703 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.017464 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.010704 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.012597 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.018433 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.011794 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.016698 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.011172 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.015010 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.008924 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.010914 | | 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | -0.010581 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.013887 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.033970 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.032905 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.033807 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.038119 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.018131 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.013683 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.025278 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014475 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015627 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012836 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.017195 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.025946 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.028422 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.026169 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.014521 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.017403 | | 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | -0.009868 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.010552 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.008554 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.014518 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.012856 | | 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.008888 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.009765 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.012037 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.020153 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.021241 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.028500 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.012753 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.010566 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.018970 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.010910 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012193 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.009744 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.012037 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.009977 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.012121 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.017985 | | 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | -0.009200 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.012682 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.020153 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.009977 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.021241 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.012121 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.028500 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.017985 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | -0.012753 | | 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | 0.009200 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.010566 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.018970 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.012682 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.010910 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012193 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.009744 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.013887 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.033970 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.032905 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.033807 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.038119 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.018131 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.013683 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.025278 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.014475 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.015627 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012836 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.017195 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.025946 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.028422 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.026169 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.014521 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.017403 | | 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | 0.009868 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.010552 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.008554 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.014518 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.012856 | | 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.008888 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.009765 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.010202 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010275 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010275 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.010202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.008478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5842 % Double Excitation Contribution : 4.4158 % ||T1||/||T2|| : 4.6525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.791083 | | 1 1 | 4 2 | 60 | | 0.350202 | | 1 1 | 7 2 | 63 | | -0.258157 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.044657 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.044657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9050 Printed all single excitations greater than 0.195534 Printed all double excitations greater than 0.042028 -------------------------- 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 0.2837236885 7.7205142984 2 0.3512313843 9.5574921441 3 0.3627567240 9.8711125903 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.936083191869940 @@ 1 2 -106.868575496136287 @@ 1 3 -106.857050156453752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3917 % Double Excitation Contribution (+/-): 0.4782 % / 1.1301 % ||T1||/||T2|| : 7.8217 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 | | 0.769792 | | 1 1 | 2 2 | 58 | | 0.201000 | | 1 1 | 3 2 | 59 | | -0.493910 | | 1 1 | 6 2 | 62 | | -0.208703 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006503 | | 1 1 1 1 | 25 1 2 1 | 81 1 | (+) 3241 | 0.005439 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.006229 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.005739 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007455 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.006343 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009316 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.006041 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009541 | | 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | -0.006039 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.006509 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.006322 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.014525 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.010897 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.017160 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.015941 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.013159 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.011554 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | 0.006668 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.005433 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | 0.006932 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.008717 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.008914 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.008934 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.006661 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.010758 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.010234 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007939 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.007794 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.005987 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.005477 | | 2 1 2 1 | 16 1 1 1 | 128 1 | (-) 8129 | 0.005202 | | 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | 0.005129 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.006482 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.008016 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011630 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.014381 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.013513 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.016185 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.014804 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.018057 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.017274 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.021164 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.008853 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.010579 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.005334 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.006036 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011781 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.014264 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.006883 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008342 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008015 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.010555 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005408 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005775 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005342 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007182 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.005721 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.005120 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.007204 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.009412 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.008160 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010079 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.009636 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.012128 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.010594 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.013273 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.006277 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.007486 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.007555 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.009220 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.005415 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (+) 8060 | -0.005197 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006856 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.005685 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.005267 | | 3 1 3 1 | 16 1 1 1 | 159 1 | (-) 12562 | 0.005202 | | 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | 0.005129 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.006482 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.008016 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011630 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.014381 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.013513 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.016185 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.014804 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.018057 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.017274 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.021164 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.008853 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.010579 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.005334 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.006036 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011781 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.014264 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.006883 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008342 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008015 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.010555 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005408 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005775 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005342 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007182 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.005721 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.005120 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.007204 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.009412 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.008160 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010079 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.009636 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.012128 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.010594 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.013273 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.006277 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.007486 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.007555 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.009220 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.005415 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (+) 12462 | -0.005197 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006856 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.005685 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.005267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.005073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7000 % Double Excitation Contribution (+/-): 0.4710 % / 0.8290 % ||T1||/||T2|| : 8.7133 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 | | 0.501664 | | 2 2 | 2 1 | 114 | | -0.388799 | | 3 3 | 1 1 | 144 | | 0.501664 | | 3 3 | 2 1 | 145 | | -0.388799 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.005622 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.004916 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007373 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.007511 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.005697 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.004780 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.005157 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.005714 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.007386 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.008377 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.005589 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.006028 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.006734 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.007658 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005229 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.005806 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.005891 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.006886 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.004689 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.005049 | | 2 1 2 1 | 1 30 1 2 | 113 86 | (-) 6414 | -0.004869 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.005622 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.004916 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.007373 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.007511 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.005697 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.004780 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.005157 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.005714 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.007386 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.008377 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.005589 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.006028 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.006734 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.007658 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005229 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.005806 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.005891 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.006886 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.004689 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | 0.005049 | | 3 1 3 1 | 1 30 1 2 | 144 86 | (-) 10382 | -0.004869 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006318 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.010944 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011945 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016418 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007665 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.006250 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.011389 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006611 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007211 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.005929 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.005934 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007455 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.011692 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.005998 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008605 | | 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | -0.005081 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005614 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005071 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.009137 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011406 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.005078 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.010887 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.008806 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.010861 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009402 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.011847 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.012865 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.005331 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.005783 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.004820 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007381 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008663 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | 0.004998 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.004714 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005603 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011406 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.005078 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.012562 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.009544 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.004744 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.010515 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.005893 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.009179 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.009050 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | -0.005159 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | -0.004626 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.005797 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006514 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.010887 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.008806 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.009544 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.004744 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.006929 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.005684 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.005243 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010861 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009402 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.010515 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.005893 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.005684 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007301 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.011847 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.012865 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.009179 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.009050 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.005243 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | 0.005331 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | -0.005783 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | -0.005159 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | 0.004626 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.004820 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007381 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008663 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005797 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006514 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.004998 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.004714 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005603 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.006318 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.010944 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011945 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.016418 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.007665 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.006250 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.011389 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006611 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007211 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.005929 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.005934 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007455 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.011692 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.005998 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008605 | | 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | -0.005081 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005614 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005071 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.004745 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.004745 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.004745 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | -0.004745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9022 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.004561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4415 % Double Excitation Contribution (+/-): 0.4686 % / 1.0900 % ||T1||/||T2|| : 7.9475 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 | | 0.204170 | | 1 1 | 2 2 | 58 | | -0.789124 | | 1 1 | 4 2 | 60 | | 0.367846 | | 1 1 | 7 2 | 63 | | -0.295423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.006504 | | 1 1 1 1 | 24 2 2 1 | 80 2 | (-) 3162 | 0.005109 | | 1 1 1 1 | 25 2 2 1 | 81 2 | (+) 3242 | -0.005253 | | 1 1 1 1 | 30 2 2 1 | 86 2 | (-) 3657 | 0.006080 | | 1 1 1 1 | 2 7 2 1 | 58 7 | (-) 1660 | -0.005919 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.007412 | | 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.006984 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.009278 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009968 | | 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | -0.006808 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.005875 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.014627 | | 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | 0.011923 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.018060 | | 1 1 1 1 | 15 2 2 2 | 71 58 | (-) 2543 | 0.005560 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.016225 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.015039 | | 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.010687 | | 1 1 1 1 | 23 2 2 2 | 79 58 | (-) 3139 | -0.006312 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.006168 | | 1 1 1 1 | 25 2 2 2 | 81 58 | (-) 3298 | -0.005637 | | 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.007827 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.009957 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.006941 | | 1 1 1 1 | 10 4 2 2 | 66 60 | (-) 2205 | -0.005116 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.008158 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.007435 | | 1 1 1 1 | 18 4 2 2 | 74 60 | (-) 2761 | -0.006454 | | 1 1 1 1 | 22 4 2 2 | 78 60 | (-) 3063 | -0.005194 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.005804 | | 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | -0.005669 | | 1 1 1 1 | 18 7 2 2 | 74 63 | (-) 2764 | 0.006243 | | 2 1 2 1 | 16 2 1 1 | 128 2 | (-) 8130 | -0.005399 | | 2 1 2 1 | 17 2 1 1 | 129 2 | (-) 8258 | -0.004995 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.005140 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.005378 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.006439 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.008329 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.011492 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.013848 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.014235 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.017320 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.013655 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.016421 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.018411 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.022398 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.006926 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.008632 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.007457 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.008008 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.011817 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.014339 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.006805 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.008294 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.007812 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.010426 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | 0.006270 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | 0.006490 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (+) 8443 | -0.005141 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | -0.007059 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.005643 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.006385 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.005546 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.007829 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.006829 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.007943 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.007910 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.010298 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | 0.005369 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.006674 | | 2 1 2 1 | 15 4 1 2 | 127 60 | (-) 8061 | 0.005012 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.005171 | | 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | 0.006621 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.005112 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.006243 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.008397 | | 2 1 2 1 | 10 7 1 2 | 122 63 | (-) 7444 | -0.005072 | | 3 1 3 1 | 16 2 1 1 | 159 2 | (-) 12563 | -0.005399 | | 3 1 3 1 | 17 2 1 1 | 160 2 | (-) 12722 | -0.004995 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.005140 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.005378 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.006439 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.008329 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.011492 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.013848 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.014235 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.017320 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.013655 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.016421 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.018411 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.022398 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.006926 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.008632 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.007457 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.008008 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.011817 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.014339 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.006805 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.008294 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.007812 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.010426 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | 0.006270 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | 0.006490 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (+) 12938 | -0.005141 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | -0.007059 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.005643 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.006385 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.005546 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.007829 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.006829 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.007943 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.007910 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.010298 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | 0.005369 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.006674 | | 3 1 3 1 | 15 4 1 2 | 158 60 | (-) 12463 | 0.005012 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.005171 | | 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | 0.006621 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.005112 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.006243 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.008397 | | 3 1 3 1 | 10 7 1 2 | 153 63 | (-) 11691 | -0.005072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.004994 ******************************************************************************* -------------------------- 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 0.2955460851 8.0422180743 2 0.3538298901 9.6282010842 3 0.3758362283 10.2270240091 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.924260795277689 @@ 2 2 -106.865976990320775 @@ 2 3 -106.843970652079392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3605 % Double Excitation Contribution : 4.6395 % ||T1||/||T2|| : 4.5337 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 | | 0.772484 | | 1 2 | 3 1 | 65 | | -0.481516 | | 1 2 | 6 1 | 68 | | -0.199267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.045860 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.052484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.195305 Printed all double excitations greater than 0.043079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5765 % Double Excitation Contribution : 4.4235 % ||T1||/||T2|| : 4.6483 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 | | 0.764234 | | 2 1 | 2 2 | 33 | | -0.521982 | | 2 1 | 3 2 | 34 | | 0.223564 | | 2 1 | 4 2 | 35 | | -0.200658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.043246 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.042435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5266 % Double Excitation Contribution : 4.4734 % ||T1||/||T2|| : 4.6211 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 | | 0.812781 | | 1 2 | 4 1 | 66 | | -0.367571 | | 1 2 | 7 1 | 69 | | 0.252282 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.044537 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.043024 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.056456 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.044253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.195475 Printed all double excitations greater than 0.042301 ******************************************************************************* -------------------------- 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 0.2922189207 7.9516813244 2 0.3515910119 9.5672781086 3 0.3729407179 10.1482331628 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.927587959715950 @@ 2 2 -106.868215868545505 @@ 2 3 -106.846866162494550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5035 % Double Excitation Contribution (+/-): 0.3702 % / 1.1263 % ||T1||/||T2|| : 8.1130 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 | | 0.768995 | | 1 2 | 2 1 | 64 | | 0.209604 | | 1 2 | 3 1 | 65 | | -0.488042 | | 1 2 | 6 1 | 68 | | -0.204407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.025611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4701 % Double Excitation Contribution (+/-): 0.4395 % / 1.0905 % ||T1||/||T2|| : 8.0226 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 | | 0.759857 | | 2 1 | 2 2 | 33 | | -0.538293 | | 2 1 | 3 2 | 34 | | 0.237256 | | 2 1 | 4 2 | 35 | | -0.217946 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005189 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.005914 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007302 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.006533 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.006371 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009013 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009451 | | 2 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | -0.005172 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007033 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.007174 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013262 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.012268 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.016204 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.012720 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.016720 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.017503 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021282 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.007542 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009297 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.005970 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006592 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.011568 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013852 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.006737 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008051 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007862 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010206 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005602 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005804 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005164 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006871 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.006811 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007834 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.011835 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013690 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.014030 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.016287 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.014274 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.016751 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017636 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021126 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007761 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009289 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.006049 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006628 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.011494 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013786 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006653 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008013 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007720 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010145 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005556 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005809 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005065 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006861 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.010083 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.007349 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011786 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010927 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.008858 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007985 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.006024 | | 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | 0.005917 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009128 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.006287 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.010729 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.007595 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.012528 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.011536 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014497 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.005837 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007501 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008156 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009770 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.005270 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005298 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005442 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005019 | | 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | 0.005996 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006431 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.006249 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.015158 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.011155 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.017303 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.015603 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.013648 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.010764 | | 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | -0.006327 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.005664 | | 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | -0.006096 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.007983 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.005165 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.006376 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.006468 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.005684 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.005713 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007218 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.005522 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008508 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009957 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.009346 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.011058 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.010716 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.012545 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.011850 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.014381 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.006363 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.007405 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008056 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009666 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | 0.005633 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.005481 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007154 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.006585 | | 4 1 3 1 | 10 1 1 1 | 128 1 | (-) 128 | -0.005189 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.009030 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.004981 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.005250 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.006435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.004948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5191 % Double Excitation Contribution (+/-): 0.3699 % / 1.1110 % ||T1||/||T2|| : 8.1564 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 | | -0.232859 | | 1 2 | 2 1 | 64 | | 0.794542 | | 1 2 | 4 1 | 66 | | -0.388430 | | 1 2 | 7 1 | 69 | | 0.275638 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.026971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024338 ******************************************************************************* -------------------------- 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 0.2955460851 8.0422180743 2 0.3538298901 9.6282010842 3 0.3758362283 10.2270240091 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.924260795277689 @@ 3 2 -106.865976990320775 @@ 3 3 -106.843970652079392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3605 % Double Excitation Contribution : 4.6395 % ||T1||/||T2|| : 4.5337 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 | | 0.772484 | | 1 3 | 3 1 | 81 | | -0.481516 | | 1 3 | 6 1 | 84 | | -0.199267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.045860 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.052484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.195305 Printed all double excitations greater than 0.043079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5765 % Double Excitation Contribution : 4.4235 % ||T1||/||T2|| : 4.6483 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 | | 0.764234 | | 3 1 | 2 2 | 33 | | -0.521982 | | 3 1 | 3 2 | 34 | | 0.223564 | | 3 1 | 4 2 | 35 | | -0.200658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.042435 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.043246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5266 % Double Excitation Contribution : 4.4734 % ||T1||/||T2|| : 4.6211 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 | | 0.812781 | | 1 3 | 4 1 | 82 | | -0.367571 | | 1 3 | 7 1 | 85 | | 0.252282 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.044253 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.044537 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.043024 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.056456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.195475 Printed all double excitations greater than 0.042301 ******************************************************************************* -------------------------- 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 0.2922189207 7.9516813244 2 0.3515910119 9.5672781086 3 0.3729407179 10.1482331628 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.927587959715950 @@ 3 2 -106.868215868545505 @@ 3 3 -106.846866162494550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5035 % Double Excitation Contribution (+/-): 0.3702 % / 1.1263 % ||T1||/||T2|| : 8.1130 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 | | 0.768995 | | 1 3 | 2 1 | 80 | | 0.209604 | | 1 3 | 3 1 | 81 | | -0.488042 | | 1 3 | 6 1 | 84 | | -0.204407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.025611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4701 % Double Excitation Contribution (+/-): 0.4395 % / 1.0905 % ||T1||/||T2|| : 8.0226 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 | | 0.759857 | | 3 1 | 2 2 | 33 | | -0.538293 | | 3 1 | 3 2 | 34 | | 0.237256 | | 3 1 | 4 2 | 35 | | -0.217946 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005189 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.005914 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007302 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.006533 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.006371 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009013 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009451 | | 3 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | -0.005172 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007834 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013690 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.016287 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.016751 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021126 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009289 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006628 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013786 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008013 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010145 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005809 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006861 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007033 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.007174 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013262 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.012268 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.016204 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.012720 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.016720 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017503 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021282 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007542 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009297 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.005970 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006592 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.011568 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013852 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006737 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008051 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007862 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010206 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005602 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005804 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005164 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006871 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.010083 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.007349 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011786 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010927 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.008858 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007985 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.006024 | | 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | 0.005917 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.005522 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009957 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.011058 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.012545 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014381 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007405 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009666 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.005270 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005442 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005019 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005298 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006431 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.005633 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007154 | | 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | 0.005996 | | 1 1 3 1 | 50 1 1 1 | 128 1 | (-) 128 | -0.005189 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.006249 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.015158 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.011155 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.017303 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.015603 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.013648 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.010764 | | 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | -0.006327 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.005664 | | 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | -0.006096 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.007983 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.009030 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.005165 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.006376 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.006468 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.009128 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.006287 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.010729 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.007595 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.012528 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.011536 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.014497 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.005837 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.007501 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008156 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009770 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | 0.005684 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.005713 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007218 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.004981 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.006435 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.006585 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.017636 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.007761 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.006049 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.011494 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.006653 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007720 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005556 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005065 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008508 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.009346 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.010716 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.011850 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.006363 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008056 | | 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.005481 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.006811 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.011835 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.014030 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.014274 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.005250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.004948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5191 % Double Excitation Contribution (+/-): 0.3699 % / 1.1110 % ||T1||/||T2|| : 8.1564 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 | | -0.232859 | | 1 3 | 2 1 | 80 | | 0.794542 | | 1 3 | 4 1 | 82 | | -0.388430 | | 1 3 | 7 1 | 85 | | 0.275638 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.026971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024338 ******************************************************************************* -------------------------- 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 0.3617796727 9.8445256739 2 0.3631514252 9.8818529575 3 0.4344149679 11.8210325972 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.858027207683378 @@ 4 2 -106.856655455211552 @@ 4 3 -106.785391912544128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3768 % Double Excitation Contribution : 4.6232 % ||T1||/||T2|| : 4.5420 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 | | 0.542027 | | 2 3 | 2 1 | 65 | | -0.368168 | | 3 2 | 1 1 | 33 | | 0.542026 | | 3 2 | 2 1 | 34 | | -0.368168 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010268 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010195 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010195 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010268 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009920 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.015000 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.010907 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.010573 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011437 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.018298 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.019610 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021929 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.009069 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.010694 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.009248 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012366 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.010696 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.014879 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.024995 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.029042 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.030383 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.036948 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.017450 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.013686 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.024939 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014349 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015505 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012829 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024472 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.013040 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.016859 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.009712 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010482 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010481 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.016069 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.016290 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018589 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.009082 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.017452 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.012588 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.018420 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016686 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.012878 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020979 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.023981 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.024627 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.029626 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.013414 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.010548 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.019279 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011018 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012294 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009734 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.010696 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.011786 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011164 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.008917 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019653 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.010664 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013205 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.017452 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.012588 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.014879 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.024995 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.029042 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.030383 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.036948 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.017450 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.013686 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024939 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014349 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015505 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012829 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.010696 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.011786 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011164 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.008917 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.018298 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.019610 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021929 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024472 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.013040 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016859 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.009712 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010482 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.018420 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016686 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.015000 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.010907 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.010573 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010481 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.009082 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009920 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012366 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.010696 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.012878 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020979 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.023981 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.024627 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.029626 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.013414 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.010548 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019279 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011018 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012294 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009734 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.016069 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.016290 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018589 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.019653 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.010664 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013205 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011437 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.009069 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.010694 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.009248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.195322 Printed all double excitations greater than 0.008601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5982 % Double Excitation Contribution : 4.4018 % ||T1||/||T2|| : 4.6603 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 | | 0.544694 | | 2 3 | 2 1 | 65 | | -0.366423 | | 3 2 | 1 1 | 33 | | -0.544695 | | 3 2 | 2 1 | 34 | | 0.366424 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010336 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010336 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010336 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010336 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009935 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015075 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.010963 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.010625 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.015517 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.018229 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.020784 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.010041 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012409 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.010742 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.012758 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.023609 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.028484 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.029912 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.036858 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.017348 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.013735 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024925 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.014346 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015502 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012851 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.008439 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.023873 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.012693 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016557 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.009545 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010302 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010133 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.015517 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.015946 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018160 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.008827 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.017556 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.012653 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.018520 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.016769 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.012758 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.020842 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.023927 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.024599 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.029720 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.013468 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.010634 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019381 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.011089 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012390 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009805 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.010675 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.011747 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011119 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.008872 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.019488 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.010576 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013147 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.008455 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.017556 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.012653 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012758 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023609 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.028484 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.029912 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.036858 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.017348 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.013735 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024925 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014346 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015502 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012850 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.008439 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.010675 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.011747 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011119 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.008872 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015517 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.018229 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020784 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.023873 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.012693 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016557 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.009545 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010302 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.018520 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016769 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.015075 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.010962 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.010625 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010133 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.008827 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009935 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012409 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.010742 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.012758 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020842 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.023927 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.024599 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.029720 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.013468 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.010634 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019381 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011089 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012390 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009804 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015517 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.015946 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018159 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.019488 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.010576 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013147 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.008455 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.010041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.195549 Printed all double excitations greater than 0.008392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4831 % Double Excitation Contribution : 4.5169 % ||T1||/||T2|| : 4.5977 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 | | 0.404069 | | 2 3 | 2 1 | 65 | | 0.517918 | | 2 3 | 4 1 | 67 | | 0.203197 | | 3 2 | 1 1 | 33 | | 0.404074 | | 3 2 | 2 1 | 34 | | 0.517925 | | 3 2 | 4 1 | 36 | | 0.203200 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | 0.009843 | | 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | -0.009750 | | 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | -0.009749 | | 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | -0.009843 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.012298 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.008573 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.009455 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.011840 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.010094 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011577 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.025285 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.026956 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.030118 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.009697 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013407 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.012684 | | 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | 0.009254 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.011413 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.009269 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.011035 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.016559 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.021866 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.021133 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.028054 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.011950 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011347 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.018702 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.010761 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.011645 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010165 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.034846 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017524 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012410 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.023894 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013746 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.014809 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012008 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.009009 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021839 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.021890 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024985 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.012109 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.010049 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014094 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.010113 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.014419 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.012661 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.009450 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.012880 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.017977 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.016201 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.022381 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.008598 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.009186 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.014295 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.009136 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.016086 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.011652 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.017246 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.015998 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013744 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.010846 | | 2 1 3 1 | 31 6 1 2 | 94 62 | 23784 | 0.009816 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027748 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013966 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.009252 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.018574 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.010599 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.011756 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009062 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012002 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014094 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.010113 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.011035 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.016559 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.021866 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.021132 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.028054 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.011950 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011347 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.018702 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.010760 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.011645 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010165 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016086 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.011652 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.017246 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015998 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013743 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.010846 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.025285 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.026955 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.030117 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.034846 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.017523 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012410 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.023893 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013746 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.014809 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012008 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.014418 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.012661 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.012298 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.008573 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.009455 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.011840 | | 3 2 2 2 | 4 8 1 1 | 36 120 | 29178 | 0.009816 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.009009 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.011413 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.012109 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.010049 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.009269 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.009450 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.012880 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.017977 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.016201 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.022381 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.008598 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.009186 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.014295 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.009136 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.010093 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.021839 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021890 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024985 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027748 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.013965 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.009252 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.018574 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.010599 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.011756 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009062 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.011577 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012002 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.009696 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013407 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.012684 | | 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | 0.009254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195431 Printed all double excitations greater than 0.008501 ******************************************************************************* -------------------------- 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 0.3580662761 9.7434790122 2 0.3626460256 9.8681003337 3 0.4328473553 11.7783756891 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.861740604287533 @@ 4 2 -106.857160854852268 @@ 4 3 -106.786959525119087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6025 % Double Excitation Contribution (+/-): 0.3183 % / 1.0792 % ||T1||/||T2|| : 8.3999 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 | | 0.533482 | | 2 3 | 2 1 | 65 | | -0.383477 | | 3 2 | 1 1 | 33 | | 0.533467 | | 3 2 | 2 1 | 34 | | -0.383469 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.004987 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005053 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005053 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.004987 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.004872 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.006151 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.007385 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.005388 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.005200 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007924 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.009456 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010721 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.005647 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006083 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005266 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.006181 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011461 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013876 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014607 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018054 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.008524 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006737 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012242 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007056 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007637 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006313 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012523 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.006638 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008720 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.005054 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005486 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006428 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007549 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005327 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008858 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007376 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008612 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.005284 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.006205 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007755 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.009085 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007039 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008230 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.004943 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.004978 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009311 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.008471 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011303 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.008819 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.011704 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011885 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014415 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.005148 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.006516 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.005185 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007714 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009436 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.005404 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.005062 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006042 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004780 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.004784 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.005628 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.005249 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.006189 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.004976 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005856 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007858 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009939 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.005365 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005484 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006777 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007376 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008612 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.005284 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.006205 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006181 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.011462 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.013877 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014607 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018055 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.008525 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006737 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012242 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007056 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007637 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006313 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.004784 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.005628 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.005249 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.006189 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.004976 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.005856 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007923 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.009456 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010721 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012523 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.006638 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008721 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.005055 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005487 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.007756 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.009086 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007039 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008230 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006152 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007385 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.005388 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | -0.005200 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.004978 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.008472 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008819 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005327 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007714 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005484 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.004872 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006084 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.005266 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.004943 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009311 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011303 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011704 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014416 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.006516 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.005185 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009437 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.005404 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006042 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004780 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006428 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.007549 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008858 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009939 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.005365 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006778 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.005646 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011886 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007858 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.005149 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.005062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.004729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5254 % Double Excitation Contribution (+/-): 0.3327 % / 1.1419 % ||T1||/||T2|| : 8.1741 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 | | -0.551075 | | 2 3 | 2 1 | 65 | | 0.373137 | | 3 2 | 1 1 | 33 | | 0.551087 | | 3 2 | 2 1 | 34 | | -0.373144 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.005177 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005177 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005177 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005177 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005044 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.006357 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.007625 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.005547 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.005374 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.005663 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009072 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.009840 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010969 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.005400 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006284 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005433 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007490 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.012610 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014702 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015395 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018775 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.008875 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006976 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012696 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007312 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007910 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006539 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012396 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.006599 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008568 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.004956 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005373 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006485 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007452 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005503 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008800 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007600 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008883 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.005455 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.006403 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007989 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.009371 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007255 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008485 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005189 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005396 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009739 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009034 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011764 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009382 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012141 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012575 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014894 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.005423 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.006700 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.005342 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.008109 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009714 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.005555 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.005334 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006199 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004921 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.005432 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.005054 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.005988 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005670 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007997 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009664 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.005231 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005547 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006556 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007600 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008883 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.005455 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.006403 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.007490 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.012610 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014701 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015394 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018775 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.008875 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.006976 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012696 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007312 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007910 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006539 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.005432 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.005054 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.005988 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005670 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009072 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.009840 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010969 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012396 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.006599 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008567 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.004956 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005373 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007989 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.009371 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007255 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008485 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.006357 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.007625 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.005547 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.005373 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.005396 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009034 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009382 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005503 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008108 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005547 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.005044 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006284 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.005433 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.005189 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009738 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011764 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012141 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014893 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.006700 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.005342 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009714 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.005555 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006199 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004920 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006485 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007452 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008800 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009664 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.005230 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006556 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.005663 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.005400 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012574 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007997 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.005423 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.005334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.004857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5087 % Double Excitation Contribution (+/-): 0.3677 % / 1.1236 % ||T1||/||T2|| : 8.1276 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 | | 0.433205 | | 2 3 | 2 1 | 65 | | 0.504602 | | 2 3 | 4 1 | 67 | | 0.210882 | | 3 2 | 1 1 | 33 | | 0.433074 | | 3 2 | 2 1 | 34 | | 0.504388 | | 3 2 | 4 1 | 36 | | 0.210806 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.005576 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.006549 | | 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | 0.005757 | | 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | 0.004919 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007161 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010298 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.013138 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013724 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.005049 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.005627 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.006424 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.004971 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005042 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010029 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.011689 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011876 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.015084 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.006552 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006016 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.010055 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005775 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006235 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005430 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016841 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008305 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006098 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.011553 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006676 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007222 | | 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.005841 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006314 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008165 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009029 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010681 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.006384 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011053 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | 0.005008 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.006501 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007497 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.005390 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.006600 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007690 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.005814 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.006773 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011285 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008321 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.008444 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.009603 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009497 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009358 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010458 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.012067 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.006382 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.007715 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.004905 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006750 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007876 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.005692 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.007167 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.008427 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006629 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007806 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.005486 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006708 | | 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.005294 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010959 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013351 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006534 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.007233 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.008943 | | 2 1 3 1 | 7 7 1 2 | 70 63 | (-) 23854 | -0.005130 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.005717 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.006503 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007499 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.005392 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005044 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010032 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.011692 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.011879 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.015088 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.006554 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006018 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.010058 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005777 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006237 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005432 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006753 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007879 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.005694 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007170 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008430 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006632 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007809 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.005489 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006711 | | 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.005296 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010303 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013143 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013730 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016849 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.008309 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.006101 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.011558 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006680 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007226 | | 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.005844 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.006601 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.007692 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.005815 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.006775 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.005578 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.006551 | | 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | 0.005759 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011288 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006317 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.008445 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009034 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009500 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.006387 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | 0.005010 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.006384 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.007237 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.004973 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008324 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.009606 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009360 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.012070 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007717 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.004906 | | 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | 0.004921 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.008168 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010686 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011057 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013357 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006538 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.008947 | | 2 2 3 2 | 12 8 1 1 | 75 120 | (-) 29217 | -0.005132 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.005720 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007162 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.005051 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.005630 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.006426 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.010461 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.004885 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 : -107.2198068804108146 Iter. 1: Coupled cluster CC3 energy : -107.2295852262943043 Iter. 2: Coupled cluster CC3 energy : -107.2290945777401561 Iter. 3: Coupled cluster CC3 energy : -107.2291863082394485 Iter. 4: Coupled cluster CC3 energy : -107.2292409308210921 Iter. 5: Coupled cluster CC3 energy : -107.2292431183342956 Iter. 6: Coupled cluster CC3 energy : -107.2292386152205950 Iter. 7: Coupled cluster CC3 energy : -107.2292389909377306 Iter. 8: Coupled cluster CC3 energy : -107.2292393173706557 Iter. 9: Coupled cluster CC3 energy : -107.2292392420897471 Iter. 10: Coupled cluster CC3 energy : -107.2292392608027995 Iter. 11: Coupled cluster CC3 energy : -107.2292392652645958 CC3 energy converged to within 0.10D-07 is -107.229239265265 Final 2-norm of the CC vector function: 2.67970075D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9237565494 Total RSTAR energy: -107.2198068804 Total CC3 energy: -107.2292392653 +--------------------------------------------+ ! 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= 0.366185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2819180045 7.6713791372 2 0.3614272066 9.8349345820 3 0.3635499028 9.8926960837 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.947321260724607 @@ 1 2 -106.867812058692550 @@ 1 3 -106.865689362495829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6806 % Double Excitation Contribution : 8.3194 % ||T1||/||T2|| : 3.3197 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 | | 0.752207 | | 1 1 | 3 2 | 59 | | -0.479818 | | 1 1 | 6 2 | 62 | | -0.203861 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058445 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.059091 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058445 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.059091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.191500 Printed all double excitations greater than 0.057687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7955 % Double Excitation Contribution : 7.2045 % ||T1||/||T2|| : 3.5889 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 | | 0.534072 | | 2 2 | 2 1 | 114 | | -0.363791 | | 3 3 | 1 1 | 144 | | -0.534072 | | 3 3 | 2 1 | 145 | | 0.363791 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.011809 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.013846 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.010901 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.011476 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.029006 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.017348 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.018410 | | 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.011021 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.025480 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.015956 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020806 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.013733 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.018010 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.012457 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.011809 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013846 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.010901 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011476 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.029006 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.017348 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.018410 | | 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.011021 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.025480 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.015956 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020806 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.013733 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.018010 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.012457 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.021690 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.050854 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.046774 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.046616 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.047363 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.022565 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.015674 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028236 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.015502 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016168 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012456 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024595 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.035458 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.037565 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.031531 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.017719 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019175 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.010897 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.010784 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.018134 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.014344 | | 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.010751 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.020144 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.031977 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.032276 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.038401 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.017042 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.012665 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022202 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.012092 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013003 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.020144 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.015528 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.017815 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.023979 | | 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | -0.012145 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.014884 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.031977 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.015528 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.032276 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.017815 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.038401 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.023979 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | -0.017042 | | 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | 0.012145 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.012665 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022202 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.014884 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.012092 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013003 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.021690 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.050854 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.046774 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.046616 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.047363 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.022565 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.015674 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028236 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.015502 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016168 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012456 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024595 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.035458 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.037565 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.031531 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.017719 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019175 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.010897 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.010784 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.018134 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.014344 | | 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.010751 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.010798 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010884 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010884 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.010798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.192661 Printed all double excitations greater than 0.010737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0636 % Double Excitation Contribution : 7.9364 % ||T1||/||T2|| : 3.4059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.782127 | | 1 1 | 4 2 | 60 | | 0.351100 | | 1 1 | 7 2 | 63 | | -0.251122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.058046 | | 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.057308 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.062400 | | 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.057308 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.062400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9032 Printed all single excitations greater than 0.191900 Printed all double excitations greater than 0.056343 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= 0.363550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281924 7.671534 2 0.361427 9.834942 3 0.363554 9.892817 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.865684916499561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6887 % Double Excitation Contribution : 8.3113 % ||T1||/||T2|| : 3.3214 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 | | 0.752242 | | 1 1 | 3 2 | 59 | | -0.479831 | | 1 1 | 6 2 | 62 | | -0.203859 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058407 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.059067 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058407 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.059067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8002 % Double Excitation Contribution : 7.1998 % ||T1||/||T2|| : 3.5902 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 | | 0.534102 | | 2 2 | 2 1 | 114 | | -0.363781 | | 3 3 | 1 1 | 144 | | -0.534102 | | 3 3 | 2 1 | 145 | | 0.363781 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.011806 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.013843 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.010899 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.011469 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.028988 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.017338 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.018402 | | 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.011016 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.025470 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.015950 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020800 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.013729 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.018007 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.012454 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.011806 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013843 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.010899 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011469 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.028988 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.017338 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.018402 | | 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.011016 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.025470 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.015950 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020800 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.013729 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.018007 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.012454 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.021675 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.050823 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.046751 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.046596 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.047349 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.022560 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.015671 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028232 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.015501 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016168 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012457 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024582 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.035447 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.037551 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.031524 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.017715 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019171 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.010896 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.010782 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.018133 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.014343 | | 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.010749 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.020130 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.031957 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.032259 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.038388 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.017037 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.012662 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022198 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.012091 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013002 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.020130 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.015518 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.017806 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.023972 | | 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | -0.012141 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.014881 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.031957 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.015518 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.032259 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.017806 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.038388 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.023972 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | -0.017037 | | 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | 0.012141 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.012662 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022198 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.014881 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.012091 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013002 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.021675 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.050823 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.046751 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.046596 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.047349 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.022560 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.015671 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028232 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.015501 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016168 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012457 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024582 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.035447 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.037551 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.031524 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.017715 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019171 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.010896 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.010782 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.018133 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.014343 | | 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.010749 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.010798 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010883 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010883 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.010798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.192666 Printed all double excitations greater than 0.010733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0708 % Double Excitation Contribution : 7.9292 % ||T1||/||T2|| : 3.4076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.782164 | | 1 1 | 4 2 | 60 | | 0.351103 | | 1 1 | 7 2 | 63 | | -0.251127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.058005 | | 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.057266 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.062374 | | 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.057266 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.062374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9032 Printed all single excitations greater than 0.191907 Printed all double excitations greater than 0.056318 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= 0.361427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281926 7.671602 2 0.361423 9.834823 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.867816164228671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6956 % Double Excitation Contribution : 8.3044 % ||T1||/||T2|| : 3.3229 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 | | 0.752276 | | 1 1 | 3 2 | 59 | | -0.479847 | | 1 1 | 6 2 | 62 | | -0.203861 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058370 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.059045 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058370 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.059045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.191516 Printed all double excitations greater than 0.057635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8002 % Double Excitation Contribution : 7.1998 % ||T1||/||T2|| : 3.5902 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 | | 0.534102 | | 2 2 | 2 1 | 114 | | -0.363781 | | 3 3 | 1 1 | 144 | | -0.534102 | | 3 3 | 2 1 | 145 | | 0.363781 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.011806 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.013843 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.010899 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.011469 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.028988 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.017338 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.018402 | | 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.011016 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.025470 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.015950 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020800 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.013729 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.018007 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.012454 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.011806 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013843 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.010899 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011469 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.028988 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.017338 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.018402 | | 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.011016 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.025470 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.015950 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020800 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.013729 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.018007 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.012454 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.021675 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.050823 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.046751 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.046596 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.047349 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.022560 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.015671 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028232 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.015501 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016168 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012457 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024582 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.035447 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.037551 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.031524 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.017715 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019171 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.010896 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.010782 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.018133 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.014343 | | 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.010749 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.020130 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.031957 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.032259 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.038388 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.017037 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.012662 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022198 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.012091 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013002 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.020130 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.015518 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.017806 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.023972 | | 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | -0.012141 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.014881 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.031957 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.015518 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.032259 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.017806 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.038388 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.023972 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | -0.017037 | | 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | 0.012141 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.012662 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022198 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.014881 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.012091 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013002 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.021675 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.050823 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.046751 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.046596 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.047349 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.022560 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.015671 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028232 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.015501 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016168 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012457 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024582 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.035447 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.037551 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.031524 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.017715 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019171 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.010896 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.010782 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.018133 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.014343 | | 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.010749 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.010798 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010883 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010883 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.010798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.192666 Printed all double excitations greater than 0.010733 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282048 7.674912 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282048 7.674922 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 -106.947191079632631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9205 % Double Excitation Contribution : 8.0795 % ||T1||/||T2|| : 3.3730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.753115 | | 1 1 | 3 2 | 59 | | -0.480360 | | 1 1 | 6 2 | 62 | | -0.204074 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.057174 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.058312 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.057174 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.058312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.191750 Printed all double excitations greater than 0.056849 -------------------------- 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= 0.362757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2805050307 7.6329301624 2 0.3524916559 9.5917858784 3 0.3607828209 9.8173999550 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.948734234592692 @@ 1 2 -106.876747609404461 @@ 1 3 -106.868456444396443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6993 % Double Excitation Contribution (+/-): 1.1378 % / 2.1629 % ||T1||/||T2|| : 5.4126 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 | | 0.765302 | | 1 1 | 3 2 | 59 | | -0.492169 | | 1 1 | 6 2 | 62 | | -0.209586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007850 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007444 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009298 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.007470 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010767 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009953 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010780 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024140 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.007399 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.015853 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023810 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019923 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.015518 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.013455 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | 0.007688 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | 0.007785 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.008850 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.008581 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.014785 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.009613 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.014855 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.012741 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.009288 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.009116 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.014195 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.015909 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.023745 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026818 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.025216 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.028113 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026346 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029918 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.025750 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.030067 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013346 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.015178 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.014611 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017194 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007927 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009432 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008761 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011552 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.007558 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008524 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.010002 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014592 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017180 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015160 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017322 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.016887 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.019653 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015691 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018683 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.009335 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.010594 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009370 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011099 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007524 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007281 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007312 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008898 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007349 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.014195 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.015909 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.023745 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026818 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.025216 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.028113 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026346 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029918 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.025750 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.030067 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013346 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.015178 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.014611 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017194 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007927 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009432 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008761 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011552 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.007558 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008524 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.010002 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014592 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017180 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015160 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017322 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.016887 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.019653 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015691 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018683 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.009335 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.010594 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009370 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011099 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007524 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007281 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007312 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008898 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.196672 Printed all double excitations greater than 0.007267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7661 % Double Excitation Contribution (+/-): 0.9499 % / 1.2839 % ||T1||/||T2|| : 6.6155 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 | | 0.501554 | | 2 2 | 2 1 | 114 | | -0.383459 | | 3 3 | 1 1 | 144 | | 0.501554 | | 3 3 | 2 1 | 145 | | -0.383459 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.006363 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.006432 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.006720 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.013076 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012431 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.009607 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.007396 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.007994 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.008419 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.010698 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.011660 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.007694 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.008021 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008739 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009631 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006518 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007047 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.007358 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.008356 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006363 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.006432 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.006720 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013076 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012431 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.009607 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.007396 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.007994 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.008419 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.010698 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.011660 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.007694 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.008021 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008739 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009631 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006518 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007047 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.007358 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.008356 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009723 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016039 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016830 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.020919 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.009687 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.007334 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012983 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007220 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007612 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008412 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010074 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014481 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.007382 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009635 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006034 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.017329 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.020393 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008692 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.018173 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.014192 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017450 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014498 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.016560 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.017533 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.007471 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.007807 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008867 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010243 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006031 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.020393 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008692 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020970 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.014939 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.007358 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.015752 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008655 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012117 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011950 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | -0.006874 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | -0.006054 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006734 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007554 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.018173 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.014192 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.014939 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.007358 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009846 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007874 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006313 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017450 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014498 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.015752 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008655 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007874 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009746 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.016560 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.017533 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012117 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011950 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006313 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | 0.007471 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | -0.007807 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | -0.006874 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | 0.006054 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.008867 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010243 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006734 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007554 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006031 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009723 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.016039 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016830 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.020919 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.009687 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.007334 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.012983 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007220 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007612 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008412 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.010074 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014481 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.007382 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009635 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9014 Printed all single excitations greater than 0.197754 Printed all double excitations greater than 0.005978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9405 % Double Excitation Contribution (+/-): 1.0517 % / 2.0078 % ||T1||/||T2|| : 5.6289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.784527 | | 1 1 | 4 2 | 60 | | 0.368717 | | 1 1 | 7 2 | 63 | | -0.285072 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.007779 | | 1 1 1 1 | 2 7 2 1 | 58 7 | (-) 1660 | -0.007572 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.009190 | | 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.008142 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.010668 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.010409 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.009562 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.023490 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.006998 | | 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | 0.017008 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.024626 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.020061 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.017801 | | 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.012246 | | 1 1 1 1 | 23 2 2 2 | 79 58 | (-) 3139 | -0.007190 | | 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.007798 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.009741 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.011191 | | 1 1 1 1 | 10 4 2 2 | 66 60 | (-) 2205 | -0.007272 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.011066 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.009186 | | 1 1 1 1 | 18 4 2 2 | 74 60 | (-) 2761 | -0.007596 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007279 | | 1 1 1 1 | 18 7 2 2 | 74 63 | (-) 2764 | 0.007066 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.007274 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.007101 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.007690 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.007057 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.007986 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.008242 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.007387 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.013320 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.016178 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.022507 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.025508 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.025584 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.029189 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.023769 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.026967 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.026912 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.031360 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.010222 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.012144 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.009329 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.009660 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.014457 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.017100 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.007751 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.009304 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.008451 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.011339 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.010651 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.011280 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.010087 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.012950 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.011480 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.012620 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.011479 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.014221 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.007984 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.008642 | | 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | 0.009897 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.007515 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.008183 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.010594 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.007274 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.007101 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.007690 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.007057 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.007986 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.008242 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.007387 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.013320 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.016178 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.022507 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.025508 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.025584 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.029189 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.023769 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.026967 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.026912 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.031360 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.010222 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.012144 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.009329 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.009660 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.014457 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.017100 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.007751 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.009304 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.008451 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.011339 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.010651 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.011280 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.010087 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.012950 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.011480 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.012620 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.011479 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.014221 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.007984 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.008642 | | 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | 0.009897 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.007515 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.008183 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.010594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.006997 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= 0.360783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280513 7.633159 2 0.352476 9.591361 3 0.360789 9.817564 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.868450428254761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7021 % Double Excitation Contribution (+/-): 1.1368 % / 2.1611 % ||T1||/||T2|| : 5.4150 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 | | 0.765313 | | 1 1 | 3 2 | 59 | | -0.492172 | | 1 1 | 6 2 | 62 | | -0.209577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007850 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007442 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009297 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.007469 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010766 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009953 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010771 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024123 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.007394 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.015845 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023803 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019917 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.015513 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.013453 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | 0.007687 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | 0.007783 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.008850 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.008580 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.014775 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.009607 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.014850 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.012738 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.009285 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.009115 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.014183 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.015895 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.023726 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026798 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.025197 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.028095 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026331 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029901 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.025740 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.030057 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013342 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.015173 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.014609 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017192 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007926 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009431 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008761 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011551 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.007557 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008518 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009995 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014582 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017168 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015150 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017312 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.016878 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.019643 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015685 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018677 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.009332 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.010591 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009368 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011098 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007524 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007276 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007309 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008894 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007346 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.014183 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.015895 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.023726 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026798 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.025197 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.028095 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026331 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029901 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.025740 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.030057 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013342 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.015173 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.014609 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017192 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007926 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009431 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008761 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011551 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.007557 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008518 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009995 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014582 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017168 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015150 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017312 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.016878 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.019643 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015685 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018677 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.009332 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.010591 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009368 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011098 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007524 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007276 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007309 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008894 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.007264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7662 % Double Excitation Contribution (+/-): 0.9499 % / 1.2839 % ||T1||/||T2|| : 6.6156 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 | | 0.501564 | | 2 2 | 2 1 | 114 | | -0.383466 | | 3 3 | 1 1 | 144 | | 0.501564 | | 3 3 | 2 1 | 145 | | -0.383466 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.006363 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.006429 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.006716 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.013076 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012432 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.009606 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.007397 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.007994 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.008419 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.010699 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.011660 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.007694 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.008021 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008739 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009631 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006518 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007047 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.007358 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.008356 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006363 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.006429 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.006716 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013076 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012432 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.009606 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.007397 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.007994 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.008419 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.010699 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.011660 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.007694 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.008021 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008739 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009631 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006518 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007047 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.007358 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.008356 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009724 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016039 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016831 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.020919 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.009687 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.007334 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012983 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007221 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007612 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008412 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010074 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014481 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.007382 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009635 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006034 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.017329 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.020394 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008692 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.018173 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.014192 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017451 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014499 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.016560 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.017533 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.007471 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.007807 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008868 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010244 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006031 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.020394 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008692 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020971 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.014939 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.007358 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.015753 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008655 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012117 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011950 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | -0.006875 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | -0.006054 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006734 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007554 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.018173 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.014192 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.014939 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.007358 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009847 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007874 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006313 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017451 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014499 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.015753 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008655 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007874 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009746 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.016560 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.017533 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012117 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011950 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006313 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | 0.007471 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | -0.007807 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | -0.006875 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | 0.006054 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.008868 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010244 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006734 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007554 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006031 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009724 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.016039 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016831 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.020919 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.009687 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.007334 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.012983 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007221 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007612 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008412 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.010074 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014481 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.007382 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009635 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9014 Printed all single excitations greater than 0.197754 Printed all double excitations greater than 0.005978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9429 % Double Excitation Contribution (+/-): 1.0507 % / 2.0064 % ||T1||/||T2|| : 5.6312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.784536 | | 1 1 | 4 2 | 60 | | 0.368726 | | 1 1 | 7 2 | 63 | | -0.285061 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.007779 | | 1 1 1 1 | 2 7 2 1 | 58 7 | (-) 1660 | -0.007570 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.009188 | | 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.008141 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.010668 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.010409 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.009555 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.023473 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.006995 | | 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | 0.017000 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.024618 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.020056 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.017799 | | 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.012245 | | 1 1 1 1 | 23 2 2 2 | 79 58 | (-) 3139 | -0.007189 | | 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.007797 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.009739 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.011187 | | 1 1 1 1 | 10 4 2 2 | 66 60 | (-) 2205 | -0.007271 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.011063 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.009185 | | 1 1 1 1 | 18 4 2 2 | 74 60 | (-) 2761 | -0.007595 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007278 | | 1 1 1 1 | 18 7 2 2 | 74 63 | (-) 2764 | 0.007066 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.007268 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.007095 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.007684 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.007051 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.007980 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.008237 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.007383 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.013308 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.016164 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.022490 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.025490 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.025564 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.029170 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.023757 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.026953 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.026901 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.031350 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.010221 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.012142 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.009326 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.009659 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.014456 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.017098 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.007751 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.009304 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.008451 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.011339 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.010644 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.011274 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.010082 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.012944 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.011475 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.012615 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.011475 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.014219 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.007984 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.008638 | | 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | 0.009895 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.007513 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.008181 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.010593 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.007268 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.007095 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.007684 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.007051 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.007980 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.008237 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.007383 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.013308 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.016164 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.022490 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.025490 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.025564 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.029170 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.023757 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.026953 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.026901 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.031350 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.010221 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.012142 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.009326 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.009659 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.014456 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.017098 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.007751 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.009304 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.008451 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.011339 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.010644 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.011274 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.010082 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.012944 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.011475 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.012615 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.011475 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.014219 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.007984 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.008638 | | 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | 0.009895 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.007513 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.008181 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.010593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.006994 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= 0.352476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280520 7.633332 2 0.352485 9.591615 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 -106.876753876718823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7140 % Double Excitation Contribution (+/-): 1.1317 % / 2.1542 % ||T1||/||T2|| : 5.4252 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 | | 0.765364 | | 1 1 | 3 2 | 59 | | -0.492203 | | 1 1 | 6 2 | 62 | | -0.209578 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007848 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007436 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009291 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.007467 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010764 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009956 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010741 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024063 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.007380 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.015817 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023772 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019903 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.015506 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.013449 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | 0.007685 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | 0.007783 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.008853 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.008584 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.014739 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.009591 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.014831 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.012729 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.009280 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.009112 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.014122 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.015837 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.023638 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026713 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.025118 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.028018 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026260 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029832 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.025698 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.030015 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013321 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.015152 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.014602 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017184 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007925 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009430 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008763 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011552 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.007548 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008483 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009960 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014530 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017118 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015104 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017266 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.016836 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.019602 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015660 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018652 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.009319 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.010578 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009363 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011092 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007524 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007256 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007292 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008878 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007336 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.014122 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.015837 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.023638 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026713 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.025118 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.028018 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026260 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029832 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.025698 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.030015 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013321 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.015152 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.014602 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017184 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007925 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009430 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008763 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011552 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.007548 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008483 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009960 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014530 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017118 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015104 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017266 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.016836 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.019602 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015660 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018652 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.009319 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.010578 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009363 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011092 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007524 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007256 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007292 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008878 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.196687 Printed all double excitations greater than 0.007251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7726 % Double Excitation Contribution (+/-): 0.9465 % / 1.2809 % ||T1||/||T2|| : 6.6253 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 | | 0.501609 | | 2 2 | 2 1 | 114 | | -0.383465 | | 3 3 | 1 1 | 144 | | 0.501609 | | 3 3 | 2 1 | 145 | | -0.383465 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.006360 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.006407 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.006695 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.013038 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012397 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.009584 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.007379 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.007978 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.008403 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.010679 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.011641 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.007682 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.008009 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008729 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009621 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006510 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007041 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.007352 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.008350 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006360 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.006407 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.006695 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013038 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012397 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.009584 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.007379 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.007978 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.008403 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.010679 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.011641 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.007682 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.008009 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008729 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009621 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006510 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007041 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.007352 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.008350 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009696 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016001 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016802 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.020895 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.009678 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.007328 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012977 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007220 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007613 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008393 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010054 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014465 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.007376 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009630 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006029 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.017271 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.020334 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008667 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.018128 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.014154 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017413 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014468 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.016536 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.017509 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.007462 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.007799 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008862 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010239 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006032 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.020334 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008667 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020918 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.014910 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.007340 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.015724 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008638 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012102 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011935 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | -0.006867 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | -0.006047 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006730 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007550 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.018128 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.014154 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.014910 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.007340 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009833 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007865 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006309 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017413 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014468 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.015724 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008638 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007865 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009734 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.016536 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.017509 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012102 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011935 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006309 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | 0.007462 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | -0.007799 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | -0.006867 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | 0.006047 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.008862 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010239 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006730 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007550 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006032 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009696 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.016001 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016802 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.020895 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.009678 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.007328 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.012977 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007220 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007613 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008393 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.010054 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014465 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.007376 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009630 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9014 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.005970 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280622 7.636106 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280623 7.636137 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 -106.948616396238165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8107 % Double Excitation Contribution (+/-): 1.0906 % / 2.0987 % ||T1||/||T2|| : 5.5095 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 | | 0.765644 | | 1 1 | 3 2 | 59 | | -0.492401 | | 1 1 | 6 2 | 62 | | -0.209640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007818 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007380 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009235 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.007440 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010732 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009963 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010509 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.023570 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.007261 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.015603 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023508 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019777 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.015440 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.013405 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | 0.007664 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | 0.007771 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.008870 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.008613 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.014445 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.009466 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.014674 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.012653 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.009244 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.009082 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.013630 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.015370 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022924 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026034 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.024480 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.027403 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025676 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029273 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.025343 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.029665 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013136 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.014975 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.014518 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017104 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007904 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009411 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008758 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011544 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.007480 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008190 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009681 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014104 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016712 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.014726 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.016903 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.016483 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.019267 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015450 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018446 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.009201 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.010466 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009311 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011043 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007518 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007150 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008750 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007261 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.013630 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.015370 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022924 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026034 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.024480 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.027403 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025676 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029273 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.025343 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.029665 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013136 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.014975 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.014518 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017104 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007904 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009411 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008758 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011544 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.007480 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008190 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009681 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014104 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016712 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.014726 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.016903 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.016483 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.019267 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015450 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018446 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.009201 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.010466 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009311 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011043 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007518 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007150 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008750 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.196785 Printed all double excitations greater than 0.007143 ******************************************************************************* -------------------------- 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= 0.375836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2941183971 8.0033687071 2 0.3514279787 9.5628417512 3 0.3752100541 10.2099849403 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.935120868151444 @@ 2 2 -106.877811286539171 @@ 2 3 -106.854029211209337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0985 % Double Excitation Contribution : 7.9015 % ||T1||/||T2|| : 3.4141 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 | | 0.757698 | | 1 2 | 3 1 | 65 | | -0.475113 | | 1 2 | 6 1 | 68 | | -0.198206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.059695 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.064182 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.066128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.191936 Printed all double excitations greater than 0.056219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1042 % Double Excitation Contribution : 7.8958 % ||T1||/||T2|| : 3.4154 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 | | 0.751653 | | 2 1 | 2 2 | 33 | | -0.512602 | | 2 1 | 3 2 | 34 | | 0.214797 | | 2 1 | 4 2 | 35 | | -0.196604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059945 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191942 Printed all double excitations greater than 0.056199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5262 % Double Excitation Contribution : 7.4738 % ||T1||/||T2|| : 3.5185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 64 | | 0.799052 | | 1 2 | 4 1 | 66 | | -0.365468 | | 1 2 | 7 1 | 69 | | 0.247686 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.063978 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.060027 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.070749 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | -0.055611 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.059333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.192381 Printed all double excitations greater than 0.054676 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= 0.375210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294117 8.003339 2 0.351427 9.562803 3 0.375209 10.209947 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 -106.854030593986565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0985 % Double Excitation Contribution : 7.9015 % ||T1||/||T2|| : 3.4141 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 | | 0.757698 | | 1 2 | 3 1 | 65 | | -0.475113 | | 1 2 | 6 1 | 68 | | -0.198206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.059695 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.064182 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.066128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.191936 Printed all double excitations greater than 0.056219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1042 % Double Excitation Contribution : 7.8958 % ||T1||/||T2|| : 3.4154 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 | | 0.751653 | | 2 1 | 2 2 | 33 | | -0.512602 | | 2 1 | 3 2 | 34 | | 0.214797 | | 2 1 | 4 2 | 35 | | -0.196604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059945 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191942 Printed all double excitations greater than 0.056199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5262 % Double Excitation Contribution : 7.4738 % ||T1||/||T2|| : 3.5185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 64 | | 0.799052 | | 1 2 | 4 1 | 66 | | -0.365469 | | 1 2 | 7 1 | 69 | | 0.247686 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.063978 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.060027 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.070749 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | -0.055611 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.059333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.192381 Printed all double excitations greater than 0.054676 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= 0.351427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294125 8.003553 2 0.351449 9.563408 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.877790477539079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1556 % Double Excitation Contribution : 7.8444 % ||T1||/||T2|| : 3.4275 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 | | 0.757960 | | 1 2 | 3 1 | 65 | | -0.475255 | | 1 2 | 6 1 | 68 | | -0.198237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.059375 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063905 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.065950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.191995 Printed all double excitations greater than 0.056016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1659 % Double Excitation Contribution : 7.8341 % ||T1||/||T2|| : 3.4300 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 | | 0.751981 | | 2 1 | 2 2 | 33 | | -0.512722 | | 2 1 | 3 2 | 34 | | 0.214845 | | 2 1 | 4 2 | 35 | | -0.196570 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059731 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.058930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.192006 Printed all double excitations greater than 0.055979 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294141 8.003972 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.935098694481226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2818 % Double Excitation Contribution : 7.7182 % ||T1||/||T2|| : 3.4578 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 | | 0.758521 | | 1 2 | 3 1 | 65 | | -0.475544 | | 1 2 | 6 1 | 68 | | -0.198323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.058681 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063295 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.065563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.192127 Printed all double excitations greater than 0.055563 ******************************************************************************* -------------------------- 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= 0.372941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2918163368 7.9407264590 2 0.3496663499 9.5149053914 3 0.3727187191 10.1421922676 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.937422928480260 @@ 2 2 -106.879572915402321 @@ 2 3 -106.856520546165910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2770 % Double Excitation Contribution (+/-): 0.7630 % / 1.9600 % ||T1||/||T2|| : 5.9770 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 | | 0.765850 | | 1 2 | 2 1 | 64 | | 0.204056 | | 1 2 | 3 1 | 65 | | -0.486496 | | 1 2 | 6 1 | 68 | | -0.204416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.018183 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015324 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.011953 | | 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.009957 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007046 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.015422 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.026401 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.029291 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030931 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.032813 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.016977 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.010352 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.020383 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | -0.011306 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.011853 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.012927 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007229 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007613 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007794 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.009226 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013421 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015901 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.013962 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.016042 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015685 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018336 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.014530 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.017100 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.008743 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.010077 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008713 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010481 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007872 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006851 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006661 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008407 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007602 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013521 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008533 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.010042 | | 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.008890 | | 1 1 2 1 | 13 25 1 2 | 75 81 | (-) 10795 | 0.006936 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008619 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010171 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007796 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008675 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.013196 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.014830 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.022135 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.025039 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.023618 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.026389 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024700 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.028104 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.024225 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.027908 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.012528 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.014484 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.007955 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.013739 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.016404 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | 0.007389 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | -0.008931 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.008073 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.009593 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.007376 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.007211 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.008532 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.012000 | | 1 1 2 1 | 18 28 1 2 | 80 84 | (-) 11202 | -0.007347 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.011096 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.009723 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006798 | | 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | -0.006864 | | 1 1 2 1 | 53 32 1 2 | 115 88 | (-) 11773 | -0.006800 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008299 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018096 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.010560 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006822 | | 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | 0.011331 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.016142 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.009777 | | 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.007772 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.020335 | | 4 1 3 1 | 14 25 1 2 | 132 81 | (-) 10852 | -0.007093 | | 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | 0.012605 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.006887 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.007461 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.009358 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016278 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.017806 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019624 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.020137 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.011418 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007804 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007793 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.006601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0660 % Double Excitation Contribution (+/-): 0.9418 % / 1.9922 % ||T1||/||T2|| : 5.7518 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 | | 0.758032 | | 2 1 | 2 2 | 33 | | -0.533290 | | 2 1 | 3 2 | 34 | | 0.229503 | | 2 1 | 4 2 | 35 | | -0.214599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007568 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009061 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007664 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007662 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.010401 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009907 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014313 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014070 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024569 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.022241 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027483 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022098 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027387 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.025854 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029919 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.011202 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013200 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.007386 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.007841 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014306 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016642 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.007766 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009107 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008634 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011205 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.014203 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015122 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023277 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025082 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.025370 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027656 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024878 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027493 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025948 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029785 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011557 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013199 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007431 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.007886 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014175 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016570 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007639 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009060 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008431 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011123 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.015770 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.010187 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015704 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013283 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010237 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009144 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.008343 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016063 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.011049 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017389 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012454 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019271 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.016610 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.019608 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.008363 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010258 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009980 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011513 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007094 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007416 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.007707 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.010290 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.024581 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.015991 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.023739 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.019399 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.016160 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.012440 | | 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | -0.007262 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.008057 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.007232 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007886 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.009256 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.010006 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015696 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017067 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.016155 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.017903 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017596 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019430 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.016833 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.019581 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.009109 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.010162 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009770 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011420 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007797 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008030 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.008803 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007051 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.007978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.006852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3605 % Double Excitation Contribution (+/-): 0.7431 % / 1.8964 % ||T1||/||T2|| : 6.0734 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 | | -0.221531 | | 1 2 | 2 1 | 64 | | 0.793025 | | 1 2 | 4 1 | 66 | | -0.388286 | | 1 2 | 7 1 | 69 | | 0.272368 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.034350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032493 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= 0.372719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291814 7.940669 2 0.349664 9.514842 3 0.372717 10.142138 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.856522553356143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2770 % Double Excitation Contribution (+/-): 0.7630 % / 1.9600 % ||T1||/||T2|| : 5.9770 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 | | 0.765850 | | 1 2 | 2 1 | 64 | | 0.204055 | | 1 2 | 3 1 | 65 | | -0.486496 | | 1 2 | 6 1 | 68 | | -0.204416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.018183 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015324 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.011953 | | 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.009957 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007046 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.015422 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.026401 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.029291 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030931 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.032813 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.016977 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.010352 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.020383 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | -0.011306 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.011853 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.012927 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007229 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007613 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007794 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.009226 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013421 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015901 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.013962 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.016042 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015685 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018336 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.014530 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.017100 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.008743 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.010077 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008713 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010481 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007872 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006851 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006661 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008407 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007602 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013521 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008533 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.010042 | | 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.008890 | | 1 1 2 1 | 13 25 1 2 | 75 81 | (-) 10795 | 0.006936 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008619 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010171 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007796 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008675 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.013196 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.014830 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.022136 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.025040 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.023618 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.026389 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024700 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.028104 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.024225 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.027908 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.012528 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.014484 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.007955 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.013739 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.016404 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | 0.007389 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | -0.008931 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.008073 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.009593 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.007376 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.007211 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.008532 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.012000 | | 1 1 2 1 | 18 28 1 2 | 80 84 | (-) 11202 | -0.007347 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.011096 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.009723 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006798 | | 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | -0.006864 | | 1 1 2 1 | 53 32 1 2 | 115 88 | (-) 11773 | -0.006800 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008299 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018096 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.010560 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006822 | | 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | 0.011331 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.016142 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.009777 | | 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.007772 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.020335 | | 4 1 3 1 | 14 25 1 2 | 132 81 | (-) 10852 | -0.007093 | | 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | 0.012605 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.006887 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.007461 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.009358 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016278 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.017806 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019624 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.020137 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.011418 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007804 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007793 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.006601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0660 % Double Excitation Contribution (+/-): 0.9418 % / 1.9922 % ||T1||/||T2|| : 5.7518 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 | | 0.758032 | | 2 1 | 2 2 | 33 | | -0.533290 | | 2 1 | 3 2 | 34 | | 0.229503 | | 2 1 | 4 2 | 35 | | -0.214599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007568 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009061 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007664 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007662 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.010401 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009907 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014313 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014070 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024569 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.022241 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027483 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022098 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027387 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.025854 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029919 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.011202 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013200 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.007386 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.007841 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014306 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016642 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.007766 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009107 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008634 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011205 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.014203 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015122 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023277 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025082 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.025370 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027656 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024878 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027493 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025948 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029785 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011557 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013199 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007431 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.007886 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014175 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016570 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007639 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009060 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008431 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011123 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.015770 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.010187 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015704 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013283 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010237 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009144 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.008343 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016063 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.011049 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017389 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012454 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019271 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.016610 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.019608 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.008363 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010258 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009980 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011513 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007094 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007416 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.007707 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.010290 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.024581 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.015991 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.023739 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.019399 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.016160 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.012440 | | 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | -0.007262 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.008057 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.007232 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007886 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.009256 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.010006 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015696 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017067 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.016155 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.017903 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017596 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019430 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.016833 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.019581 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.009109 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.010162 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009770 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011420 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007797 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008030 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.008803 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007051 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.007978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.006852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3605 % Double Excitation Contribution (+/-): 0.7431 % / 1.8964 % ||T1||/||T2|| : 6.0734 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 | | -0.221530 | | 1 2 | 2 1 | 64 | | 0.793025 | | 1 2 | 4 1 | 66 | | -0.388287 | | 1 2 | 7 1 | 69 | | 0.272369 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.034350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032493 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= 0.349664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291809 7.940538 2 0.349679 9.515261 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.879559832968624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2986 % Double Excitation Contribution (+/-): 0.7556 % / 1.9458 % ||T1||/||T2|| : 6.0015 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 | | 0.765949 | | 1 2 | 2 1 | 64 | | 0.204082 | | 1 2 | 3 1 | 65 | | -0.486546 | | 1 2 | 6 1 | 68 | | -0.204422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.018112 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015291 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.011933 | | 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.009946 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007054 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.015310 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.026236 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.029137 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030795 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.032724 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.016934 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.010341 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.020363 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | -0.011302 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.011854 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.012913 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007226 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007613 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007719 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.009150 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013310 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015791 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.013862 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.015942 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015592 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018246 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.014474 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.017044 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.008713 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.010048 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008700 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010468 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007800 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006809 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006625 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008373 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007594 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013486 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008511 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.010022 | | 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.008879 | | 1 1 2 1 | 13 25 1 2 | 75 81 | (-) 10795 | 0.006920 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008604 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010163 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007800 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008683 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.013062 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.014700 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.021941 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.024851 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.023439 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.026215 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024543 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027952 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.024127 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.027812 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.012482 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.014438 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.007945 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.013720 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.016383 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | 0.007386 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | -0.008928 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.008074 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.009594 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.007340 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.007181 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.008511 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.011915 | | 1 1 2 1 | 18 28 1 2 | 80 84 | (-) 11202 | -0.007311 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.011054 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.009702 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006786 | | 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | -0.006856 | | 1 1 2 1 | 53 32 1 2 | 115 88 | (-) 11773 | -0.006765 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008266 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.017944 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.010475 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006807 | | 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | 0.011264 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.016069 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.009734 | | 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.007711 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.020184 | | 4 1 3 1 | 14 25 1 2 | 132 81 | (-) 10852 | -0.007054 | | 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | 0.012541 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.006848 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.007439 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.009292 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016181 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.017714 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019542 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.020084 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.011391 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007785 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007790 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.006574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0910 % Double Excitation Contribution (+/-): 0.9324 % / 1.9765 % ||T1||/||T2|| : 5.7772 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 | | 0.758179 | | 2 1 | 2 2 | 33 | | -0.533338 | | 2 1 | 3 2 | 34 | | 0.229525 | | 2 1 | 4 2 | 35 | | -0.214534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007550 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009044 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007656 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007655 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.010392 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009911 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014167 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.013940 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024363 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.022064 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027293 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.021948 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027221 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.025745 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029809 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.011158 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013152 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.007374 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.007831 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014286 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016620 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.007763 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009103 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008636 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011204 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.014052 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014979 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023062 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024875 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.025170 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027463 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024708 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027326 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025840 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029676 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011511 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013151 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007418 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.007875 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014155 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016550 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007637 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009057 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008434 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011124 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.015679 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.010147 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015655 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013259 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010224 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009135 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.008259 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015948 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.010970 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017283 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012383 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019175 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.016545 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.019545 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.008332 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010224 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009964 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011498 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007072 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007392 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.007638 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.010221 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.024423 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.015922 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.023657 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.019360 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.016138 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.012428 | | 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | -0.007256 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.008063 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.007226 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007883 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.009171 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.009926 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015572 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016949 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.016043 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.017794 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017494 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019332 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.016770 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.019517 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.009076 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.010130 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009756 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011405 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007795 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008014 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.008812 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007023 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.007961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197070 Printed all double excitations greater than 0.006822 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291789 7.939988 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.937450080577975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3493 % Double Excitation Contribution (+/-): 0.7380 % / 1.9127 % ||T1||/||T2|| : 6.0602 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 | | 0.766140 | | 1 2 | 2 1 | 64 | | 0.204178 | | 1 2 | 3 1 | 65 | | -0.486639 | | 1 2 | 6 1 | 68 | | -0.204449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.017945 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015213 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.011887 | | 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.009923 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007071 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.015047 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.025850 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.028775 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030470 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.032513 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.016829 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.010312 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.020310 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | -0.011287 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.011850 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.012882 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007217 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007611 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007529 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.008971 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013035 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015532 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.013613 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.015706 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015365 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018032 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.014336 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.016912 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.008638 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.009977 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008667 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010436 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007631 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006709 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006536 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008292 | | 2 1 1 1 | 16 33 1 2 | 16 89 | (-) 11808 | -0.006527 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007577 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013405 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008464 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.009974 | | 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.008856 | | 1 1 2 1 | 13 25 1 2 | 75 81 | (-) 10795 | 0.006884 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008570 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010144 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007808 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008699 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.012738 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.014399 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.021473 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.024414 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.023013 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.025812 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024159 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027591 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.023887 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.027582 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.012361 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.014322 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.007923 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.013663 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.016328 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | 0.007371 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | -0.008913 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.008070 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.009590 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.007258 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.007110 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.008464 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.011710 | | 1 1 2 1 | 18 28 1 2 | 80 84 | (-) 11202 | -0.007229 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.010958 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.009657 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006763 | | 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | -0.006841 | | 1 1 2 1 | 53 32 1 2 | 115 88 | (-) 11773 | -0.006687 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008191 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.017586 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.010267 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006773 | | 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | 0.011107 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.015898 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.009636 | | 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.007574 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.019831 | | 4 1 3 1 | 14 25 1 2 | 132 81 | (-) 10852 | -0.006970 | | 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | 0.012396 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.006758 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.007388 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.009139 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.015954 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.017503 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019348 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.019960 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.011326 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007741 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007781 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197332 Printed all double excitations greater than 0.006512 ******************************************************************************* -------------------------- 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= 0.375836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2941183971 8.0033687071 2 0.3514279787 9.5628417512 3 0.3752100541 10.2099849403 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.935120868151472 @@ 3 2 -106.877811286539171 @@ 3 3 -106.854029211209351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0985 % Double Excitation Contribution : 7.9015 % ||T1||/||T2|| : 3.4141 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 | | 0.757698 | | 1 3 | 3 1 | 81 | | -0.475113 | | 1 3 | 6 1 | 84 | | -0.198206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.059695 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.064182 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.066128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.191936 Printed all double excitations greater than 0.056219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1042 % Double Excitation Contribution : 7.8958 % ||T1||/||T2|| : 3.4154 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 | | 0.751653 | | 3 1 | 2 2 | 33 | | -0.512602 | | 3 1 | 3 2 | 34 | | 0.214797 | | 3 1 | 4 2 | 35 | | -0.196604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059145 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191942 Printed all double excitations greater than 0.056199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5262 % Double Excitation Contribution : 7.4738 % ||T1||/||T2|| : 3.5185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 80 | | 0.799052 | | 1 3 | 4 1 | 82 | | -0.365468 | | 1 3 | 7 1 | 85 | | 0.247686 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | -0.055611 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.059333 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.063978 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.060027 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.070749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.192381 Printed all double excitations greater than 0.054676 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= 0.375210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294117 8.003339 2 0.351427 9.562803 3 0.375209 10.209947 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 -106.854030593986579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0985 % Double Excitation Contribution : 7.9015 % ||T1||/||T2|| : 3.4141 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 | | 0.757698 | | 1 3 | 3 1 | 81 | | -0.475113 | | 1 3 | 6 1 | 84 | | -0.198206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.059695 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.064182 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.066128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.191936 Printed all double excitations greater than 0.056219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1042 % Double Excitation Contribution : 7.8958 % ||T1||/||T2|| : 3.4154 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 | | 0.751653 | | 3 1 | 2 2 | 33 | | -0.512602 | | 3 1 | 3 2 | 34 | | 0.214797 | | 3 1 | 4 2 | 35 | | -0.196604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059145 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191942 Printed all double excitations greater than 0.056199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5262 % Double Excitation Contribution : 7.4738 % ||T1||/||T2|| : 3.5185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 80 | | 0.799052 | | 1 3 | 4 1 | 82 | | -0.365469 | | 1 3 | 7 1 | 85 | | 0.247686 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | -0.055611 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.059333 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.063978 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.060027 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.070749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.192381 Printed all double excitations greater than 0.054676 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= 0.351427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294125 8.003553 2 0.351449 9.563408 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.877790477539079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1556 % Double Excitation Contribution : 7.8444 % ||T1||/||T2|| : 3.4275 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 | | 0.757960 | | 1 3 | 3 1 | 81 | | -0.475255 | | 1 3 | 6 1 | 84 | | -0.198237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.059375 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063905 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.065950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.191995 Printed all double excitations greater than 0.056016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1659 % Double Excitation Contribution : 7.8341 % ||T1||/||T2|| : 3.4300 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 | | 0.751981 | | 3 1 | 2 2 | 33 | | -0.512722 | | 3 1 | 3 2 | 34 | | 0.214845 | | 3 1 | 4 2 | 35 | | -0.196570 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.058930 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.192006 Printed all double excitations greater than 0.055979 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294141 8.003972 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.935098694481240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2818 % Double Excitation Contribution : 7.7182 % ||T1||/||T2|| : 3.4578 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 | | 0.758521 | | 1 3 | 3 1 | 81 | | -0.475544 | | 1 3 | 6 1 | 84 | | -0.198323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.058681 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063295 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.065563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.192127 Printed all double excitations greater than 0.055563 ******************************************************************************* -------------------------- 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= 0.372941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2918163368 7.9407264590 2 0.3496663499 9.5149053914 3 0.3727187191 10.1421922676 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.937422928480260 @@ 3 2 -106.879572915402306 @@ 3 3 -106.856520546165925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2770 % Double Excitation Contribution (+/-): 0.7630 % / 1.9600 % ||T1||/||T2|| : 5.9770 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 | | 0.765850 | | 1 3 | 2 1 | 80 | | 0.204056 | | 1 3 | 3 1 | 81 | | -0.486496 | | 1 3 | 6 1 | 84 | | -0.204416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 46 2 2 | 45 102 | (-) 13579 | 0.006936 | | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008619 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010171 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007796 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.014830 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.025039 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.026389 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.028104 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.027908 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.014484 | | 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.007955 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.016404 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | -0.008931 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.009593 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.015422 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.026401 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.029291 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030931 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.032813 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.016977 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.010352 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.020383 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | -0.011306 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.011853 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.006887 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.012000 | | 3 1 1 1 | 19 49 2 2 | 50 105 | (-) 13986 | -0.007347 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.011096 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.009723 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006798 | | 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | -0.006864 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.011418 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.012927 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007229 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007613 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007872 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006822 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008675 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.007461 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018096 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.010560 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007793 | | 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.007772 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.020335 | | 1 1 3 1 | 24 46 1 2 | 102 102 | (-) 13636 | -0.007093 | | 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | 0.012605 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.018183 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015324 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.011953 | | 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.009957 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007046 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.007376 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.007211 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.008532 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.009226 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015901 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.016042 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018336 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.017100 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.010077 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010481 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.009358 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016278 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.017806 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019624 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.020137 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006851 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008407 | | 1 1 3 1 | 38 53 1 2 | 116 109 | (-) 14588 | -0.006800 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008299 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007804 | | 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.011331 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.016142 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.009777 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007602 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013521 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008533 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.010042 | | 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.008890 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007793 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.023618 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.024225 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.014530 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.013739 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008713 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.013196 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007794 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.013962 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.012528 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.008743 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | -0.007389 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.008073 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.022135 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013421 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024700 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015685 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.006601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0660 % Double Excitation Contribution (+/-): 0.9418 % / 1.9922 % ||T1||/||T2|| : 5.7518 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 | | 0.758032 | | 3 1 | 2 2 | 33 | | -0.533290 | | 3 1 | 3 2 | 34 | | 0.229503 | | 3 1 | 4 2 | 35 | | -0.214599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007568 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009061 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007664 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007662 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.010401 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009907 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015122 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025082 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027656 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027493 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029785 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013199 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.007886 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016570 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009060 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011123 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014313 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014070 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024569 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.022241 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027483 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022098 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027387 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025854 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029919 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011202 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013200 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007386 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.007841 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014306 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016642 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007766 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009107 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008634 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011205 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.015770 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.010187 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015704 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013283 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010237 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009144 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010006 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017067 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017903 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019430 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.019581 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010162 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011420 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007416 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007094 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007797 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.007707 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.010290 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.024581 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.015991 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.023739 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.019399 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.016160 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.012440 | | 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | -0.007262 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.008057 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.008803 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.007232 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.008343 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016063 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.011049 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.017389 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012454 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019271 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.016610 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.019608 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.008363 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.010258 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009980 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011513 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007886 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007051 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.007978 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008030 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.025948 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.011557 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.007431 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.014175 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.007639 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008431 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.009256 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015696 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.016155 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017596 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.016833 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.009109 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009770 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.014203 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023277 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.025370 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.024878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.006852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3605 % Double Excitation Contribution (+/-): 0.7431 % / 1.8964 % ||T1||/||T2|| : 6.0734 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 | | -0.221531 | | 1 3 | 2 1 | 80 | | 0.793025 | | 1 3 | 4 1 | 82 | | -0.388286 | | 1 3 | 7 1 | 85 | | 0.272368 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.034350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032493 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= 0.372719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291814 7.940669 2 0.349664 9.514842 3 0.372717 10.142138 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.856522553356143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2770 % Double Excitation Contribution (+/-): 0.7630 % / 1.9600 % ||T1||/||T2|| : 5.9770 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 | | 0.765850 | | 1 3 | 2 1 | 80 | | 0.204055 | | 1 3 | 3 1 | 81 | | -0.486496 | | 1 3 | 6 1 | 84 | | -0.204416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 46 2 2 | 45 102 | (-) 13579 | 0.006936 | | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008619 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010171 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007796 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.014830 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.025040 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.026389 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.028104 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.027908 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.014484 | | 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.007955 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.016404 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | -0.008931 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.009593 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.015422 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.026401 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.029291 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030931 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.032813 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.016977 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.010352 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.020383 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | -0.011306 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.011853 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.006887 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.012000 | | 3 1 1 1 | 19 49 2 2 | 50 105 | (-) 13986 | -0.007347 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.011096 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.009723 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006798 | | 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | -0.006864 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.011418 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.012927 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007229 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007613 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007872 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006822 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008675 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.007461 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018096 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.010560 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007793 | | 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.007772 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.020335 | | 1 1 3 1 | 24 46 1 2 | 102 102 | (-) 13636 | -0.007093 | | 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | 0.012605 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.018183 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015324 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.011953 | | 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.009957 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007046 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.007376 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.007211 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.008532 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.009226 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015901 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.016042 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018336 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.017100 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.010077 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010481 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.009358 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016278 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.017806 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019624 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.020137 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006851 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008407 | | 1 1 3 1 | 38 53 1 2 | 116 109 | (-) 14588 | -0.006800 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008299 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007804 | | 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.011331 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.016142 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.009777 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007602 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013521 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008533 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.010042 | | 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.008890 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007793 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.023618 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.024225 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.014530 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.013739 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008713 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.013196 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007794 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.013962 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.012528 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.008743 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | -0.007389 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.008073 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.022136 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013421 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024700 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015685 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.006601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0660 % Double Excitation Contribution (+/-): 0.9418 % / 1.9922 % ||T1||/||T2|| : 5.7518 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 | | 0.758032 | | 3 1 | 2 2 | 33 | | -0.533290 | | 3 1 | 3 2 | 34 | | 0.229503 | | 3 1 | 4 2 | 35 | | -0.214599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007568 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009061 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007664 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007662 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.010401 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009907 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015122 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025082 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027656 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027493 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029785 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013199 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.007886 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016570 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009060 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011123 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014313 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014070 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024569 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.022241 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027483 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022098 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027387 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025854 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029919 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011202 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013200 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007386 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.007841 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014306 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016642 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007766 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009107 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008634 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011205 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.015770 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.010187 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015704 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013283 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010237 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009144 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010006 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017067 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017903 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019430 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.019581 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010162 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011420 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007416 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007094 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007797 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.007707 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.010290 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.024581 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.015991 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.023739 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.019399 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.016160 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.012440 | | 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | -0.007262 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.008057 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.008803 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.007232 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.008343 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016063 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.011049 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.017389 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012454 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019271 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.016610 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.019608 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.008363 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.010258 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009980 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011513 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007886 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007051 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.007978 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008030 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.025948 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.011557 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.007431 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.014175 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.007639 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008431 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.009256 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015696 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.016155 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017596 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.016833 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.009109 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009770 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.014203 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023277 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.025370 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.024878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.006852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3605 % Double Excitation Contribution (+/-): 0.7431 % / 1.8964 % ||T1||/||T2|| : 6.0734 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 | | -0.221530 | | 1 3 | 2 1 | 80 | | 0.793025 | | 1 3 | 4 1 | 82 | | -0.388287 | | 1 3 | 7 1 | 85 | | 0.272369 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.034350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032493 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= 0.349664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291809 7.940538 2 0.349679 9.515261 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.879559832968624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2986 % Double Excitation Contribution (+/-): 0.7556 % / 1.9458 % ||T1||/||T2|| : 6.0015 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 | | 0.765949 | | 1 3 | 2 1 | 80 | | 0.204082 | | 1 3 | 3 1 | 81 | | -0.486546 | | 1 3 | 6 1 | 84 | | -0.204422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 46 2 2 | 45 102 | (-) 13579 | 0.006920 | | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008604 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010163 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007800 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.014700 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.024851 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.026215 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027952 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.027812 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.014438 | | 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.007945 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.016383 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | -0.008928 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.009594 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.015310 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.026236 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.029137 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030795 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.032724 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.016934 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.010341 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.020363 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | -0.011302 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.011854 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.006848 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.011915 | | 3 1 1 1 | 19 49 2 2 | 50 105 | (-) 13986 | -0.007311 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.011054 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.009702 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006786 | | 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | -0.006856 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.011391 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.012913 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007226 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007613 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007800 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006807 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008683 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.007439 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.017944 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.010475 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007790 | | 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.007711 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.020184 | | 1 1 3 1 | 24 46 1 2 | 102 102 | (-) 13636 | -0.007054 | | 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | 0.012541 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.018112 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015291 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.011933 | | 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.009946 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007054 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.007340 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.007181 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.008511 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.009150 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015791 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.015942 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018246 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.017044 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.010048 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010468 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.009292 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016181 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.017714 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019542 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.020084 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006809 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008373 | | 1 1 3 1 | 38 53 1 2 | 116 109 | (-) 14588 | -0.006765 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008266 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007785 | | 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.011264 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.016069 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.009734 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007594 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013486 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008511 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.010022 | | 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.008879 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007790 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.023439 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.024127 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.014474 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.013720 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008700 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.013062 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007719 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.013862 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.012482 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.008713 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | -0.007386 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.008074 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.021941 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013310 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024543 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015592 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.006574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0910 % Double Excitation Contribution (+/-): 0.9324 % / 1.9765 % ||T1||/||T2|| : 5.7772 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 | | 0.758179 | | 3 1 | 2 2 | 33 | | -0.533338 | | 3 1 | 3 2 | 34 | | 0.229525 | | 3 1 | 4 2 | 35 | | -0.214534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007550 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009044 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007656 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007655 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.010392 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009911 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014979 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024875 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027463 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027326 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029676 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013151 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.007875 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016550 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009057 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011124 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014167 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.013940 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024363 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.022064 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027293 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.021948 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027221 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025745 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029809 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011158 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013152 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007374 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.007831 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014286 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016620 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007763 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009103 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008636 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011204 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.015679 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.010147 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015655 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013259 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010224 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009135 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009926 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016949 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017794 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019332 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.019517 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010130 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011405 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007392 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007072 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007795 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.007638 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.010221 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.024423 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.015922 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.023657 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.019360 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.016138 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.012428 | | 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | -0.007256 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.008063 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.008812 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.007226 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.008259 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015948 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.010970 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.017283 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012383 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019175 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.016545 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.019545 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.008332 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.010224 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009964 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011498 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007883 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007023 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.007961 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008014 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.025840 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.011511 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.007418 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.014155 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.007637 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008434 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.009171 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015572 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.016043 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017494 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.016770 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.009076 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009756 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.014052 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023062 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.025170 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.024708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197070 Printed all double excitations greater than 0.006822 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291789 7.939988 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.937450080577989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3493 % Double Excitation Contribution (+/-): 0.7380 % / 1.9127 % ||T1||/||T2|| : 6.0602 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 | | 0.766140 | | 1 3 | 2 1 | 80 | | 0.204178 | | 1 3 | 3 1 | 81 | | -0.486639 | | 1 3 | 6 1 | 84 | | -0.204449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 46 2 2 | 45 102 | (-) 13579 | 0.006884 | | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008570 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010144 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007808 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.014399 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.024414 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.025812 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027591 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.027582 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.014322 | | 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.007923 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.016328 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | -0.008913 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.009590 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.015047 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.025850 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.028775 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030470 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.032513 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.016829 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.010312 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.020310 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | -0.011287 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.011850 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.006758 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.011710 | | 3 1 1 1 | 19 49 2 2 | 50 105 | (-) 13986 | -0.007229 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.010958 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.009657 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006763 | | 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | -0.006841 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.011326 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.012882 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007217 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007611 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007631 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006773 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008699 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.007388 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.017586 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.010267 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007781 | | 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.007574 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.019831 | | 1 1 3 1 | 24 46 1 2 | 102 102 | (-) 13636 | -0.006970 | | 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | 0.012396 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.017945 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015213 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.011887 | | 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.009923 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007071 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.007258 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.007110 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.008464 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.008971 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015532 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.015706 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018032 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.016912 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.009977 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010436 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.009139 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.015954 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.017503 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019348 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.019960 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006709 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008292 | | 1 1 3 1 | 11 53 1 2 | 89 109 | (-) 14561 | -0.006527 | | 1 1 3 1 | 38 53 1 2 | 116 109 | (-) 14588 | -0.006687 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008191 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007741 | | 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.011107 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.015898 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.009636 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007577 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013405 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008464 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.009974 | | 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.008856 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007781 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.023013 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.023887 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.014336 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.013663 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008667 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.012738 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007529 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.013613 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.012361 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.008638 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | -0.007371 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.008070 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.021473 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013035 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024159 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015365 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197332 Printed all double excitations greater than 0.006512 ******************************************************************************* -------------------------- 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= 0.434415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3614299788 9.8350100178 2 0.3628446064 9.8735039934 3 0.4337447298 11.8027944911 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.867809286477268 @@ 4 2 -106.866394658858368 @@ 4 3 -106.795494535485261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4088 % Double Excitation Contribution : 7.5912 % ||T1||/||T2|| : 3.4890 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 | | 0.532990 | | 2 3 | 2 1 | 65 | | -0.362954 | | 3 2 | 1 1 | 33 | | 0.532990 | | 3 2 | 2 1 | 34 | | -0.362954 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011847 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018071 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.012471 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.015556 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025574 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.027179 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029333 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011272 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012428 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011070 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013857 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022582 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037513 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.041987 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042410 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.046530 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.021876 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.015825 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028026 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.015428 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016084 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012439 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.030164 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.016082 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018827 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015501 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024190 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.024388 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026538 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011705 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.029572 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.018639 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.025727 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020907 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021582 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034672 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.037903 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037448 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.039834 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.017997 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012584 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022501 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012165 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013048 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.017648 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.011139 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.016084 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013785 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.025645 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013930 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015267 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011705 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.029572 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.018639 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022582 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037513 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.041987 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042410 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046530 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.021876 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015825 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028026 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015428 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016084 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012439 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017648 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.011139 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016084 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013785 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025574 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.027179 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029333 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.030164 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016082 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018827 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025727 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020907 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018071 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.012471 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015501 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011847 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013857 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021582 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034672 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.037903 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037448 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.039834 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017997 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012584 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022501 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012165 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013048 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024190 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024388 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026538 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.025645 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013930 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015267 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015556 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011272 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012428 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.192259 Printed all double excitations greater than 0.011021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6007 % Double Excitation Contribution : 7.3993 % ||T1||/||T2|| : 3.5376 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 | | 0.535959 | | 2 3 | 2 1 | 65 | | -0.360944 | | 3 2 | 1 1 | 33 | | -0.535959 | | 3 2 | 2 1 | 34 | | 0.360944 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010956 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010956 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010956 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010956 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011886 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018164 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.012533 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.013104 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023769 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.026055 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028448 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011742 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013916 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.010921 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.021619 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036893 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.041767 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042234 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.046571 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.021851 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.015899 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028068 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.015449 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016102 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012470 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.029554 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015775 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018525 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.015229 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.023769 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.024118 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026208 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011753 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.029740 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.018739 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.025868 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021010 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.021619 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034767 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.038058 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037617 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.040071 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.018105 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.012697 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022647 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012248 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013147 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.017525 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.011052 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.015974 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013685 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.025515 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013843 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015213 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011753 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.029740 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.018739 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021619 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036893 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.041767 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042234 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046571 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.021851 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015899 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028068 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015449 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016102 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012470 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017525 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.011052 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.015974 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013685 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023769 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.026055 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028448 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.029554 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015775 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018525 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025868 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021010 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018164 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.012533 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015229 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011886 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013916 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.010921 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021619 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034767 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.038058 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037617 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040071 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.018105 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012697 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022647 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012248 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013147 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023769 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024118 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026208 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.025515 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013843 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015213 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013104 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.192459 Printed all double excitations greater than 0.010881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3839 % Double Excitation Contribution : 7.6161 % ||T1||/||T2|| : 3.4828 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 | | 0.396373 | | 2 3 | 2 1 | 65 | | 0.509606 | | 2 3 | 4 1 | 67 | | 0.201362 | | 3 2 | 1 1 | 33 | | 0.396377 | | 3 2 | 2 1 | 34 | | 0.509611 | | 3 2 | 4 1 | 36 | | 0.201364 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.014968 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.011214 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.013219 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.019591 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036098 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.038621 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.040896 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.013330 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.016883 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.015314 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015319 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.011272 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017272 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027359 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.032528 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.030817 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035886 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015184 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.013318 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021091 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011549 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012004 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.043432 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.021688 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.014201 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.026726 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.014765 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015374 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.011650 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017149 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034012 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.034213 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.036600 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.015946 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.012717 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024274 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.015222 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020429 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015987 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.016571 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024261 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.029556 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026350 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030779 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.011814 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011189 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.016773 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.026607 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.016902 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.023731 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.019835 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.016385 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.012397 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.036825 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.018346 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.021521 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.011695 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012492 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.015108 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024273 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.015222 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017272 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027359 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.032528 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.030817 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.035885 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.015184 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.013318 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021091 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011549 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012004 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.026606 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.016902 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.023731 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.019834 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016385 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.012397 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036097 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.038621 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.040896 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.043431 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.021687 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.014201 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.026725 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.014765 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015374 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.011650 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020429 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015987 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.014968 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.011214 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.013219 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017148 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015319 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.011272 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.015945 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.012717 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016570 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024260 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.029555 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026350 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030779 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.011814 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011189 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.016773 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034012 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.034213 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.036600 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.036825 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.018346 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.021521 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.011694 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012492 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.019591 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.015108 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.013330 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.016883 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.015314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.192233 Printed all double excitations greater than 0.011039 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= 0.433745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361429 9.834982 2 0.362843 9.873474 3 0.433743 11.802757 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.795495928068746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4088 % Double Excitation Contribution : 7.5912 % ||T1||/||T2|| : 3.4890 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 | | 0.532991 | | 2 3 | 2 1 | 65 | | -0.362952 | | 3 2 | 1 1 | 33 | | 0.532991 | | 3 2 | 2 1 | 34 | | -0.362952 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011847 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018071 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.012471 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.015556 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025574 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.027179 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029333 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011272 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012428 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011070 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013857 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022582 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037513 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.041987 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042410 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.046530 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.021876 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.015825 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028026 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.015428 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016084 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012439 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.030164 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.016082 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018827 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015501 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024190 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.024388 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026538 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011706 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.029572 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.018639 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.025727 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020907 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021582 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034672 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.037903 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037448 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.039834 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.017997 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012584 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022501 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012166 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013048 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.017648 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.011139 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.016084 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013785 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.025645 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013930 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015267 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011706 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.029572 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.018639 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022582 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037513 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.041987 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042410 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046530 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.021876 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015825 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028026 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015428 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016084 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012439 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017648 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.011139 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016084 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013785 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025574 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.027179 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029333 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.030164 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016082 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018827 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025727 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020907 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018071 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.012471 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015501 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011847 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013857 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021582 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034672 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.037903 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037448 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.039834 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017997 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012584 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022501 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012166 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013048 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024190 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024388 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026538 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.025645 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013930 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015267 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015556 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011272 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012428 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.192259 Printed all double excitations greater than 0.011021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6007 % Double Excitation Contribution : 7.3993 % ||T1||/||T2|| : 3.5376 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 | | 0.535959 | | 2 3 | 2 1 | 65 | | -0.360944 | | 3 2 | 1 1 | 33 | | -0.535959 | | 3 2 | 2 1 | 34 | | 0.360944 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010956 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010956 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010956 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010956 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011886 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018164 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.012533 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.013104 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023769 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.026055 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028448 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011742 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013916 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.010921 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.021619 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036893 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.041767 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042234 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.046571 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.021851 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.015899 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028068 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.015449 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016102 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012470 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.029554 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015775 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018525 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.015229 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.023769 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.024118 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026208 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011753 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.029740 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.018739 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.025868 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021010 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.021619 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034767 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.038058 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037617 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.040071 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.018105 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.012697 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022647 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012248 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013147 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.017525 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.011052 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.015974 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013685 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.025515 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013843 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015213 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011753 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.029740 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.018739 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021619 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036893 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.041767 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042234 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046571 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.021851 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015899 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028068 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015449 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016102 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012470 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017525 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.011052 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.015974 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013685 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023769 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.026055 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028448 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.029554 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015775 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018525 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025868 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021010 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018164 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.012533 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015229 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011886 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013916 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.010921 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021619 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034767 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.038058 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037617 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040071 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.018105 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012697 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022647 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012248 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013147 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023769 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024118 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026208 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.025515 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013843 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015213 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013104 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.192459 Printed all double excitations greater than 0.010881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3839 % Double Excitation Contribution : 7.6161 % ||T1||/||T2|| : 3.4828 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 | | 0.396370 | | 2 3 | 2 1 | 65 | | 0.509607 | | 2 3 | 4 1 | 67 | | 0.201363 | | 3 2 | 1 1 | 33 | | 0.396375 | | 3 2 | 2 1 | 34 | | 0.509613 | | 3 2 | 4 1 | 36 | | 0.201365 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.014968 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.011214 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.013219 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.019591 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036098 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.038621 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.040896 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.013330 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.016883 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.015314 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015319 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.011272 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017272 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027359 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.032528 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.030817 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035885 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015184 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.013318 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021091 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011549 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012004 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.043432 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.021688 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.014202 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.026726 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.014765 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015374 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.011650 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017149 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034012 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.034213 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.036600 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.015946 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.012717 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024273 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.015222 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020429 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015987 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.016571 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024261 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.029555 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026350 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030779 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.011814 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011189 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.016773 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.026607 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.016902 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.023731 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.019835 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.016385 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.012398 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.036826 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.018346 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.021521 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.011695 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012492 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.015108 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024273 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.015222 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017272 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027359 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.032527 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.030817 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.035885 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.015184 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.013317 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021091 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011549 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012004 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.026607 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.016902 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.023731 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.019834 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016385 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.012397 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036097 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.038621 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.040896 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.043431 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.021688 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.014201 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.026725 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.014765 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015374 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.011650 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020428 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015987 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.014968 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.011214 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.013219 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017149 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015319 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.011272 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.015945 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.012717 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016570 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024260 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.029555 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026349 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030778 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.011814 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011189 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.016773 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034012 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.034213 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.036600 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.036825 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.018346 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.021521 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.011695 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012492 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.019591 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.015108 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.013330 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.016883 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.015314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.192233 Printed all double excitations greater than 0.011039 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= 0.362843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361424 9.834846 2 0.362831 9.873126 Converged root to diff. 0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.866408563912287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5513 % Double Excitation Contribution : 7.4487 % ||T1||/||T2|| : 3.5249 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 | | 0.533532 | | 2 3 | 2 1 | 65 | | -0.363139 | | 3 2 | 1 1 | 33 | | 0.533532 | | 3 2 | 2 1 | 34 | | -0.363139 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011795 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.017989 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.012443 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.015360 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025244 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.026844 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029037 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011184 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012368 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011012 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013831 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022177 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036893 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.041385 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.041890 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.046188 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.021721 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.015773 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027955 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.015415 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016090 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012474 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.029963 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.015982 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018777 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010925 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015278 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023824 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.024021 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026216 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011453 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.028951 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.018379 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.025442 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020779 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021119 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033968 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.037228 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.036867 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.039455 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.017827 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012534 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022424 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012151 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013053 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.017303 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.010993 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.015921 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013705 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.025429 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013819 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015215 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011453 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.028951 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.018379 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022177 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036893 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.041385 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041890 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046188 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.021721 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015773 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027955 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015415 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016090 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012474 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017303 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.010993 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.015921 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013705 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025244 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.026844 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029037 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.029963 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015982 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018777 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010925 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025442 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020779 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.017989 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.012443 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015278 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011795 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013831 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021119 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033968 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.037228 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036867 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.039455 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017827 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012534 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022424 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012151 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013052 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023824 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024021 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026216 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.025429 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013819 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015215 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015360 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011184 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012368 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.192407 Printed all double excitations greater than 0.010917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7463 % Double Excitation Contribution : 7.2537 % ||T1||/||T2|| : 3.5758 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 | | 0.536503 | | 2 3 | 2 1 | 65 | | -0.361120 | | 3 2 | 1 1 | 33 | | -0.536503 | | 3 2 | 2 1 | 34 | | 0.361120 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010950 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010950 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010950 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010950 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011832 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018082 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.012505 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.012815 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023387 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.025706 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028138 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011690 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013890 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.010941 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.021144 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036230 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.041149 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.041702 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.046225 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.021694 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.015846 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027997 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.015437 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016111 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012508 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.029352 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015672 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018475 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.014997 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.023387 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.023743 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025876 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011502 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.029116 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.018480 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.025581 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020883 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.021144 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034049 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.037372 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037026 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.039686 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.017934 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.012646 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022570 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012234 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013153 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.017183 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.010909 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.015812 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013607 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.025296 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013731 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015160 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011502 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.029116 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.018480 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021144 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036230 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.041149 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041702 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046225 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.021694 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015846 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027997 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015437 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016111 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012508 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017183 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.010909 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.015812 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013607 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023387 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.025706 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028138 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.029352 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015672 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018475 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025581 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020883 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018082 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.012505 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014997 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011832 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013890 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.010941 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021144 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034049 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.037372 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037026 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.039686 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017934 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012646 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022570 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012234 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013153 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023387 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.023743 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025876 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.025296 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013731 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015160 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012815 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.192610 Printed all double excitations greater than 0.010773 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361422 9.834784 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.867817593446887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5513 % Double Excitation Contribution : 7.4487 % ||T1||/||T2|| : 3.5249 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 | | 0.533532 | | 2 3 | 2 1 | 65 | | -0.363139 | | 3 2 | 1 1 | 33 | | 0.533532 | | 3 2 | 2 1 | 34 | | -0.363139 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011795 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.017989 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.012443 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.015360 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025244 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.026844 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029037 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011184 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012368 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011012 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013831 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022177 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036893 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.041385 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.041890 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.046188 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.021721 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.015773 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027955 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.015415 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016090 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012474 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.029963 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.015982 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018777 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010925 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015278 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023824 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.024021 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026216 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011453 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.028951 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.018379 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.025442 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020779 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021119 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033968 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.037228 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.036867 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.039455 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.017827 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012534 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022424 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012151 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013053 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.017303 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.010993 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.015921 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013705 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.025429 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013819 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015215 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011453 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.028951 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.018379 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022177 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036893 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.041385 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041890 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046188 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.021721 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015773 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027955 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015415 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016090 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012474 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017303 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.010993 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.015921 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013705 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025244 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.026844 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029037 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.029963 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015982 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018777 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010925 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025442 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020779 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.017989 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.012443 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015278 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011795 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013831 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021119 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033968 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.037228 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036867 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.039455 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017827 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012534 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022424 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012151 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013052 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023824 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024021 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026216 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.025429 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013819 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015215 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015360 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011184 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012368 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.192407 Printed all double excitations greater than 0.010917 ******************************************************************************* -------------------------- 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= 0.432847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3584469665 9.7538381234 2 0.3625114761 9.8644390567 3 0.4324401590 11.7672953141 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.870792298799273 @@ 4 2 -106.866727789162141 @@ 4 3 -106.796799106275643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5503 % Double Excitation Contribution (+/-): 0.6006 % / 1.8491 % ||T1||/||T2|| : 6.3103 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 | | 0.532471 | | 2 3 | 2 1 | 65 | | -0.380263 | | 3 2 | 1 1 | 33 | | 0.532475 | | 3 2 | 2 1 | 34 | | -0.380263 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007731 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009007 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006822 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012340 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013654 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014836 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006682 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006907 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010666 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018222 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020658 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020921 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023114 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.010871 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007900 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013973 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007703 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008042 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015601 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008287 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009814 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010858 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.007296 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011759 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008381 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013070 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013425 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014706 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008376 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009280 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011457 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012818 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009229 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010430 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009577 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009268 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016377 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014738 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018390 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014628 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018255 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017099 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019670 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007352 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008874 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006268 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009390 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011167 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006499 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008320 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.009172 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007450 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008399 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006332 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007215 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011014 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013049 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007067 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006603 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007865 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.013425 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.014706 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.008376 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.009280 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010665 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018222 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020658 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020920 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023114 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.010871 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007900 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013973 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007703 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008042 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008320 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009172 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007450 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008399 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006332 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007215 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012340 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.013654 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014836 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015601 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008287 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009814 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011457 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012818 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009229 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010429 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007731 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009007 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009268 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.014738 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.007296 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014628 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008381 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009390 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006603 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006906 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009577 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016377 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018390 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018255 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019670 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.008874 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.006268 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011167 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006499 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010858 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011759 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013070 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013049 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007067 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007865 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006822 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006682 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017099 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011014 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.006261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4293 % Double Excitation Contribution (+/-): 0.6360 % / 1.9347 % ||T1||/||T2|| : 6.1563 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 | | -0.548375 | | 2 3 | 2 1 | 65 | | 0.370999 | | 3 2 | 1 1 | 33 | | 0.548363 | | 3 2 | 2 1 | 34 | | -0.370989 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007985 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009292 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006414 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007876 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012959 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013867 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014925 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007122 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011585 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019261 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021587 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021808 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023964 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011268 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008166 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014446 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007956 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008301 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006416 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015467 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008230 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009671 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010805 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.007476 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011589 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008621 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012934 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013879 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.015206 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008659 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009585 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011823 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.013232 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009516 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010751 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009951 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009960 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016996 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015622 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019062 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015476 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018874 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018028 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020301 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007730 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009126 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006452 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009859 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011481 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006659 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008130 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008983 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007265 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008212 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007045 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011233 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012747 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006936 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006722 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007651 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013879 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015206 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.008660 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.009585 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011585 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019261 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021587 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021808 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023965 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.011268 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008166 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014447 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007956 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008301 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006416 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008130 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008983 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007266 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008212 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007046 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012959 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013867 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014925 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.015468 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.008230 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009672 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.011823 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.013232 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009516 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010751 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007985 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009292 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.006415 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009960 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015622 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007476 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015476 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008622 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009859 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006722 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007122 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009952 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016996 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019063 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018875 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020302 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009126 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006452 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011482 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006659 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010805 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.011589 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012935 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012747 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006936 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007652 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007876 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018028 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011234 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.007730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.006413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2850 % Double Excitation Contribution (+/-): 0.7616 % / 1.9534 % ||T1||/||T2|| : 5.9860 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 | | 0.425904 | | 2 3 | 2 1 | 65 | | 0.504797 | | 2 3 | 4 1 | 67 | | 0.210892 | | 3 2 | 1 1 | 33 | | 0.425736 | | 3 2 | 2 1 | 34 | | 0.504577 | | 3 2 | 4 1 | 36 | | 0.210798 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007021 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008000 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010541 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.016538 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.019065 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.019541 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.006960 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007763 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.007860 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008879 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015340 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.017456 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016919 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019302 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.008281 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007085 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011350 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.021369 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010535 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007083 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013159 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.007291 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007619 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.010177 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.014487 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.015630 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.016866 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.010208 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.017009 | | 3 1 2 1 | 1 11 1 2 | 33 67 | (-) 24193 | -0.006779 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011995 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012993 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.007520 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.008149 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009842 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010947 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007629 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008585 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008063 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.021477 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014272 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014558 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015874 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016243 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014797 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014986 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016620 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007676 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009072 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011932 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.013124 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.007364 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.008354 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010421 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011724 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.008603 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.009803 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006826 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008108 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.015599 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.017993 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006731 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008780 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008774 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.010529 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012000 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012998 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.007523 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.008152 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008882 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015346 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.017463 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016926 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019309 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.008284 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007088 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011354 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011938 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.013130 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | -0.007367 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.008358 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.010426 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011729 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.008606 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.009807 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006829 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008112 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.016546 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019073 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.019550 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.021379 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010540 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007086 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013164 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.007294 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007622 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009846 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010952 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007632 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008589 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007023 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008003 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.021486 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.010181 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.014564 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.015638 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016250 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.010212 | | 3 2 2 2 | 6 12 1 1 | 38 124 | (-) 29556 | -0.006782 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007679 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008778 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008066 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014278 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015880 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014803 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016626 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009076 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.014493 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016874 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.017016 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.018001 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008784 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.010534 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010545 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.006963 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007767 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.007863 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014992 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.015605 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197266 Printed all double excitations greater than 0.006591 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= 0.432440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358443 9.753743 2 0.362508 9.864343 3 0.432436 11.767191 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.796802928791521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5502 % Double Excitation Contribution (+/-): 0.6006 % / 1.8491 % ||T1||/||T2|| : 6.3103 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 | | 0.532474 | | 2 3 | 2 1 | 65 | | -0.380259 | | 3 2 | 1 1 | 33 | | 0.532477 | | 3 2 | 2 1 | 34 | | -0.380260 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007731 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009007 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006822 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012340 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013654 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014836 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006682 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006907 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010666 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018222 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020658 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020921 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023114 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.010871 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007900 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013973 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007703 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008042 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015601 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008287 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009814 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010858 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.007296 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011759 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008381 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013070 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013425 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014706 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008376 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009280 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011458 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012819 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009229 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010430 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009577 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009269 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016377 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014738 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018390 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014628 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018255 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017100 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019670 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007352 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008874 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006268 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009390 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011167 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006499 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008320 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.009172 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007450 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008399 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006332 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007215 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011014 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013049 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007067 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006603 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007865 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.013425 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.014706 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.008376 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.009280 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010666 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018222 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020658 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020921 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023114 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.010871 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007900 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013973 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007703 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008042 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008320 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009172 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007450 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008399 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006332 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007215 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012340 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.013654 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014836 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015601 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008287 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009814 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011457 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012818 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009229 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010430 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007731 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009007 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009268 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.014738 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.007296 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014628 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008381 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009390 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006603 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006906 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009577 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016377 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018390 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018255 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019670 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.008874 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.006268 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011167 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006499 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010858 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011759 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013070 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013049 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007067 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007865 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006822 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006682 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017099 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011014 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.006261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4293 % Double Excitation Contribution (+/-): 0.6360 % / 1.9347 % ||T1||/||T2|| : 6.1563 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 | | -0.548375 | | 2 3 | 2 1 | 65 | | 0.370999 | | 3 2 | 1 1 | 33 | | 0.548363 | | 3 2 | 2 1 | 34 | | -0.370989 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007985 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009292 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006414 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007876 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012959 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013867 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014925 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007122 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011585 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019261 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021587 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021808 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023964 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011268 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008166 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014446 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007956 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008301 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006416 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015467 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008230 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009671 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010805 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.007476 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011589 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008621 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012934 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013879 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.015206 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008659 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009585 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011823 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.013232 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009516 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010751 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009951 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009960 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016996 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015622 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019062 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015476 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018874 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018028 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020301 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007730 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009126 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006452 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009859 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011481 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006659 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008130 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008983 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007265 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008212 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007045 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011233 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012747 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006936 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006722 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007651 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013879 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015206 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.008660 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.009585 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011585 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019261 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021587 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021808 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023965 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.011268 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008166 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014447 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007956 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008301 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006416 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008130 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008983 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007266 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008212 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007046 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012959 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013867 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014925 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.015468 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.008230 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009672 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.011823 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.013232 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009516 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010751 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007985 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009292 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.006415 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009960 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015622 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007476 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015476 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008622 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009859 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006722 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007122 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009952 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016996 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019063 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018875 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020302 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009126 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006452 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011482 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006659 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010805 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.011589 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012935 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012747 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006936 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007652 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007876 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018028 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011234 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.007730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.006413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2850 % Double Excitation Contribution (+/-): 0.7616 % / 1.9534 % ||T1||/||T2|| : 5.9861 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 | | 0.425900 | | 2 3 | 2 1 | 65 | | 0.504800 | | 2 3 | 4 1 | 67 | | 0.210893 | | 3 2 | 1 1 | 33 | | 0.425732 | | 3 2 | 2 1 | 34 | | 0.504580 | | 3 2 | 4 1 | 36 | | 0.210800 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007021 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008000 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010541 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.016538 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.019065 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.019541 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.006960 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007763 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.007860 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008879 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015340 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.017456 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016919 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019302 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.008281 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007085 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011349 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.021369 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010535 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007083 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013159 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.007291 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007619 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.010177 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.014487 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.015630 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.016866 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.010208 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.017009 | | 3 1 2 1 | 1 11 1 2 | 33 67 | (-) 24193 | -0.006779 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011995 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012993 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.007520 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.008149 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009842 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010947 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007629 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008585 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008063 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.021477 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014272 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014558 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015874 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016243 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014797 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014986 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016620 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007676 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009072 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011932 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.013124 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.007364 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.008354 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010421 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011724 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.008603 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.009803 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006826 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008108 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.015599 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.017993 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006731 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008780 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008774 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.010529 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012000 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012998 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.007523 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.008152 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008882 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015346 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.017463 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016926 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019309 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.008284 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007088 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011354 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011938 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.013130 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | -0.007367 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.008358 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.010426 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011729 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.008606 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.009807 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006829 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008112 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.016546 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019073 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.019550 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.021379 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010540 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007086 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013164 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.007294 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007622 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009846 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010952 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007632 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008588 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007023 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008003 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.021486 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.010181 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.014564 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.015638 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016250 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.010212 | | 3 2 2 2 | 6 12 1 1 | 38 124 | (-) 29556 | -0.006782 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007679 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008778 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008066 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014278 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015880 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014803 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016626 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009076 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.014493 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016874 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.017016 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.018001 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008784 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.010534 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010545 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.006963 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007767 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.007863 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014992 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.015605 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197266 Printed all double excitations greater than 0.006591 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= 0.362508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358402 9.752623 2 0.362491 9.863871 Converged root to diff. 0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.866748657264225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6023 % Double Excitation Contribution (+/-): 0.5863 % / 1.8114 % ||T1||/||T2|| : 6.3802 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 | | 0.532687 | | 2 3 | 2 1 | 65 | | -0.380315 | | 3 2 | 1 1 | 33 | | 0.532688 | | 3 2 | 2 1 | 34 | | -0.380315 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007685 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008963 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006219 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006670 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012136 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013467 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014670 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006646 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006891 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010428 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017888 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020347 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020650 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.022935 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.010788 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007871 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013930 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007692 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008041 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006233 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015491 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008232 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009785 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010638 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.007153 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011563 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008247 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012894 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013105 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014399 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008239 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009151 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011309 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012675 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009160 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010363 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009306 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009033 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016004 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014420 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018048 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014351 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017957 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016895 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019476 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007266 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008786 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006242 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009346 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011123 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006497 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008138 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008998 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007364 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008316 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006290 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007174 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010893 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012936 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007008 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006572 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007837 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.013105 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.014399 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.008239 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.009151 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010428 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017888 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020347 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020650 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022935 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.010788 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007871 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013930 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007692 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008041 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006233 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008138 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008998 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007364 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008316 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006290 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007174 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012136 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.013467 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014670 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015491 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008232 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009785 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011309 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012675 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009160 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010363 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007685 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008963 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.006219 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009033 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.014420 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.007153 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014351 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008247 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009346 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006572 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006891 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009306 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016004 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018048 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017957 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019476 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.008785 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.006242 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011123 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006497 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010638 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011563 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012894 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012936 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007008 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007837 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006670 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006646 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016895 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010893 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.006194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4836 % Double Excitation Contribution (+/-): 0.6206 % / 1.8958 % ||T1||/||T2|| : 6.2241 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 | | -0.548627 | | 2 3 | 2 1 | 65 | | 0.371007 | | 3 2 | 1 1 | 33 | | 0.548627 | | 3 2 | 2 1 | 34 | | -0.371007 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007939 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009247 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006397 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007768 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012778 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013688 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014764 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007106 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011369 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018934 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021270 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021533 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023778 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011184 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008135 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014404 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007946 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008301 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006432 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015357 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008175 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009642 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010595 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.007329 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011397 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008487 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012764 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013546 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014885 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008518 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009451 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011668 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.013081 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009445 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010682 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009677 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009712 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016616 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015289 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018710 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015187 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018568 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017815 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020099 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007640 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009035 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006424 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009813 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011437 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006658 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.007946 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008807 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007177 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008127 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007003 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011111 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012634 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006876 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006690 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007622 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013546 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.014885 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.008518 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.009451 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011369 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018934 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021270 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021533 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023778 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.011184 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008135 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014404 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007946 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008301 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006432 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007946 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008807 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007177 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008127 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007003 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012778 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013688 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014764 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.015357 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.008175 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009642 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.011668 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.013081 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009445 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010682 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007939 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009247 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.006397 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009712 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015289 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007329 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015187 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008487 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009813 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006690 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007106 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009677 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016616 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.018710 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018568 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020099 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009035 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006424 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011437 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006658 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010595 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.011397 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012764 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012634 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006876 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007622 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007768 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017815 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011111 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.007640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.006345 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358414 9.752931 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.870825628539606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6054 % Double Excitation Contribution (+/-): 0.5855 % / 1.8091 % ||T1||/||T2|| : 6.3844 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 | | 0.532679 | | 2 3 | 2 1 | 65 | | -0.380333 | | 3 2 | 1 1 | 33 | | 0.532680 | | 3 2 | 2 1 | 34 | | -0.380333 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007682 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008959 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006216 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006661 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012125 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013459 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014662 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006644 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006887 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010413 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017869 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020328 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020634 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.022922 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.010784 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007867 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013927 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007691 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008040 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006233 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015485 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008229 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009782 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010628 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.007145 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011554 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008238 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012884 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013089 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014381 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008232 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009143 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011300 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012665 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009154 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010357 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009294 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009021 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015985 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014403 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018028 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014338 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017942 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016883 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019464 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007263 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008783 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006238 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009343 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011120 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006496 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008131 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008991 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007358 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008310 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006285 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007169 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010885 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012930 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007005 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006570 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007834 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.013089 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.014381 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.008232 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.009143 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010413 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017869 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020328 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020634 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022922 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.010784 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007867 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013927 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007691 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008040 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006233 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008131 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008991 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007358 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008310 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006285 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007169 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012125 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.013459 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014662 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015485 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008229 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009783 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011300 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012665 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009154 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010357 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007682 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008959 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.006216 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009021 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.014403 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.007145 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014338 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008238 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009343 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006570 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006887 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009294 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015985 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018028 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017942 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019464 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.008783 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.006238 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011120 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006496 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010628 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011554 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012884 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012930 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007005 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007834 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006661 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006644 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016883 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010885 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.006190 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9237565494 Total MP2 energy: -107.2231826521 Total CC2 energy: -107.2263528020 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2473426 | 6.73053 | 54285.417 | 92.66 | | ^1A1 | 2 | 0.3262904 | 8.87881 | 71612.465 | 92.55 | | ^1A1 | 3 | 0.3344537 | 9.10095 | 73404.096 | 93.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2466283 | 6.71110 | 54128.665 | 97.06 | | ^3A1 | 2 | 0.3239888 | 8.81618 | 71107.316 | 97.09 | | ^3A1 | 3 | 0.3286851 | 8.94398 | 72138.036 | 97.66 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2665209 | 7.25240 | 58494.583 | 92.87 | | ^1B1 | 2 | 0.3166634 | 8.61685 | 69499.590 | 92.61 | | ^1B1 | 3 | 0.3454485 | 9.40013 | 75817.185 | 92.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2655583 | 7.22621 | 58283.308 | 97.48 | | ^3B1 | 2 | 0.3156118 | 8.58823 | 69268.778 | 97.10 | | ^3B1 | 3 | 0.3436827 | 9.35208 | 75429.643 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2665209 | 7.25240 | 58494.583 | 92.87 | | ^1B2 | 2 | 0.3166634 | 8.61685 | 69499.590 | 92.61 | | ^1B2 | 3 | 0.3454485 | 9.40013 | 75817.185 | 92.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2655583 | 7.22621 | 58283.308 | 97.48 | | ^3B2 | 2 | 0.3156118 | 8.58823 | 69268.778 | 97.10 | | ^3B2 | 3 | 0.3436827 | 9.35208 | 75429.643 | 97.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3344541 | 9.10096 | 73404.198 | 92.89 | | ^1A2 | 2 | 0.3356575 | 9.13370 | 73668.299 | 93.10 | | ^1A2 | 3 | 0.4015545 | 10.92686 | 88131.036 | 92.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3326013 | 9.05054 | 72997.553 | 97.56 | | ^3A2 | 2 | 0.3353765 | 9.12606 | 73606.644 | 97.43 | | ^3A2 | 3 | 0.4003945 | 10.89529 | 87876.435 | 97.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9790102405 2 ^1A1 -106.9000623986 3 ^1A1 -106.8918991275 1 ^3A1 -106.9797244544 2 ^3A1 -106.9023640269 3 ^3A1 -106.8976677245 1 ^1B1 -106.9598318695 2 ^1B1 -106.9096893670 3 ^1B1 -106.8809042876 1 ^3B1 -106.9607945105 2 ^3B1 -106.9107410250 3 ^3B1 -106.8826700587 1 ^1B2 -106.9598318695 2 ^1B2 -106.9096893670 3 ^1B2 -106.8809042876 1 ^3B2 -106.9607945105 2 ^3B2 -106.9107410250 3 ^3B2 -106.8826700587 1 ^1A2 -106.8918986617 2 ^1A2 -106.8906953307 3 ^1A2 -106.8247982541 1 ^3A2 -106.8937514735 2 ^3A2 -106.8909762532 3 ^3A2 -106.8259582982 Total SCF energy: -106.9237565494 Total RSTAR energy: -107.2263528020 Total CCSD energy: -107.2198068804 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2855390 | 7.76991 | 62668.565 | 95.52 | | ^1A1 | 2 | 0.3617789 | 9.84450 | 79401.283 | 95.51 | | ^1A1 | 3 | 0.3661848 | 9.96440 | 80368.282 | 95.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2837237 | 7.72051 | 62270.151 | 98.39 | | ^3A1 | 2 | 0.3512314 | 9.55749 | 77086.378 | 98.70 | | ^3A1 | 3 | 0.3627567 | 9.87111 | 79615.898 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2955461 | 8.04222 | 64864.867 | 95.36 | | ^1B1 | 2 | 0.3538299 | 9.62820 | 77656.684 | 95.58 | | ^1B1 | 3 | 0.3758362 | 10.22702 | 82486.517 | 95.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2922189 | 7.95168 | 64134.639 | 98.50 | | ^3B1 | 2 | 0.3515910 | 9.56728 | 77165.307 | 98.47 | | ^3B1 | 3 | 0.3729407 | 10.14823 | 81851.026 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2955461 | 8.04222 | 64864.867 | 95.36 | | ^1B2 | 2 | 0.3538299 | 9.62820 | 77656.684 | 95.58 | | ^1B2 | 3 | 0.3758362 | 10.22702 | 82486.517 | 95.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2922189 | 7.95168 | 64134.639 | 98.50 | | ^3B2 | 2 | 0.3515910 | 9.56728 | 77165.307 | 98.47 | | ^3B2 | 3 | 0.3729407 | 10.14823 | 81851.026 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3617797 | 9.84453 | 79401.460 | 95.38 | | ^1A2 | 2 | 0.3631514 | 9.88185 | 79702.524 | 95.60 | | ^1A2 | 3 | 0.4344150 | 11.82103 | 95343.064 | 95.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3580663 | 9.74348 | 78586.463 | 98.60 | | ^3A2 | 2 | 0.3626460 | 9.86810 | 79591.602 | 98.53 | | ^3A2 | 3 | 0.4328474 | 11.77838 | 94999.013 | 98.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9342678870 2 ^1A1 -106.8580280118 3 ^1A1 -106.8536220419 1 ^3A1 -106.9360831919 2 ^3A1 -106.8685754961 3 ^3A1 -106.8570501565 1 ^1B1 -106.9242607953 2 ^1B1 -106.8659769903 3 ^1B1 -106.8439706521 1 ^3B1 -106.9275879597 2 ^3B1 -106.8682158685 3 ^3B1 -106.8468661625 1 ^1B2 -106.9242607953 2 ^1B2 -106.8659769903 3 ^1B2 -106.8439706521 1 ^3B2 -106.9275879597 2 ^3B2 -106.8682158685 3 ^3B2 -106.8468661625 1 ^1A2 -106.8580272077 2 ^1A2 -106.8566554552 3 ^1A2 -106.7853919125 1 ^3A2 -106.8617406043 2 ^3A2 -106.8571608549 3 ^3A2 -106.7869595251 Total SCF energy: -106.9237565494 Total RSTAR energy: -107.2198068804 Total CC3 energy: -107.2292392653 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2820482 | 7.67492 | 61902.421 | 91.92 | | ^1A1 | 2 | 0.3614231 | 9.83482 | 79323.201 | 92.80 | | ^1A1 | 3 | 0.3635543 | 9.89282 | 79790.956 | 92.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2806229 | 7.63614 | 61589.600 | 96.81 | | ^3A1 | 2 | 0.3524854 | 9.59162 | 77361.600 | 97.77 | | ^3A1 | 3 | 0.3607888 | 9.81756 | 79183.996 | 96.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2941406 | 8.00397 | 64556.393 | 92.28 | | ^1B1 | 2 | 0.3514488 | 9.56341 | 77134.092 | 92.17 | | ^1B1 | 3 | 0.3752087 | 10.20995 | 82348.784 | 92.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2917892 | 7.93999 | 64040.323 | 97.35 | | ^3B1 | 2 | 0.3496794 | 9.51526 | 76745.764 | 97.09 | | ^3B1 | 3 | 0.3727167 | 10.14214 | 81801.862 | 97.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2941406 | 8.00397 | 64556.393 | 92.28 | | ^1B2 | 2 | 0.3514488 | 9.56341 | 77134.092 | 92.17 | | ^1B2 | 3 | 0.3752087 | 10.20995 | 82348.784 | 92.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2917892 | 7.93999 | 64040.323 | 97.35 | | ^3B2 | 2 | 0.3496794 | 9.51526 | 76745.764 | 97.09 | | ^3B2 | 3 | 0.3727167 | 10.14214 | 81801.862 | 97.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3614217 | 9.83478 | 79322.887 | 92.55 | | ^1A2 | 2 | 0.3628307 | 9.87313 | 79632.134 | 92.75 | | ^1A2 | 3 | 0.4337433 | 11.80276 | 95195.658 | 92.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3584136 | 9.75293 | 78662.700 | 97.61 | | ^3A2 | 2 | 0.3624906 | 9.86387 | 79557.492 | 97.48 | | ^3A2 | 3 | 0.4324363 | 11.76719 | 94908.805 | 97.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9471910796 2 ^1A1 -106.8678161642 3 ^1A1 -106.8656849165 1 ^3A1 -106.9486163962 2 ^3A1 -106.8767538767 3 ^3A1 -106.8684504283 1 ^1B1 -106.9350986945 2 ^1B1 -106.8777904775 3 ^1B1 -106.8540305940 1 ^3B1 -106.9374500806 2 ^3B1 -106.8795598330 3 ^3B1 -106.8565225534 1 ^1B2 -106.9350986945 2 ^1B2 -106.8777904775 3 ^1B2 -106.8540305940 1 ^3B2 -106.9374500806 2 ^3B2 -106.8795598330 3 ^3B2 -106.8565225534 1 ^1A2 -106.8678175934 2 ^1A2 -106.8664085639 3 ^1A2 -106.7954959281 1 ^3A2 -106.8708256285 2 ^3A2 -106.8667486573 3 ^3A2 -106.7968029288 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 24674.170 33469.946 Date and time (Linux) : Thu Jan 23 06:58:46 2020 Host name : nazare082.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 51 minutes 22 seconds Total wall time used in DALTON: 9 hours 17 minutes 52 seconds Date and time (Linux) : Thu Jan 23 06:58:46 2020 Host name : nazare082.cluster