************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 22:05:00 2020 Host name : nazare072.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 3.300 ******************************************************************* *********** 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 0.88999975 Isotope 1 3 : 0.00000000 0.00000000 -2.41000025 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4100002545 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8899997455 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.625114 0.000000 1.000000 0.000000 IC 15.625114 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32344.02 MHz ( 1.078880 cm-1) @ Nuclear repulsion energy : 8.181818181818 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 0.77999695 1.98255436 6.61308951 Time used in DERHAM is 0.10 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 3.90 seconds Total CPU time used in HERMIT: 4.17 seconds Total wall time used in HERMIT: 1.05 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 -26.383035 -2.487036 -1.599758 -0.727102 -0.183095 -0.109174 Huckel EWMO eigenvalues for symmetry : 2 -0.734714 -0.125286 Huckel EWMO eigenvalues for symmetry : 3 -0.734714 -0.125286 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:05:02 2020 Host name : nazare072.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 1.11 seconds WALL time used in FORMSUP is 0.54 seconds @ 1 -106.874947964 1.83D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975136 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.954543497 9.68D-01 -7.96D-02 4 1 1 0 Virial theorem: -V/T = 2.017105 @ MULPOP Li 0.61; F -0.61; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.981808772 7.84D-02 -2.73D-02 4 1 1 0 Virial theorem: -V/T = 2.002060 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.982427666 2.27D-02 -6.19D-04 4 1 1 0 Virial theorem: -V/T = 2.001004 @ MULPOP Li 0.61; F -0.61; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.982485522 3.89D-03 -5.79D-05 4 1 1 0 Virial theorem: -V/T = 2.001205 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 6 -106.982489077 8.43D-04 -3.56D-06 4 1 1 0 Virial theorem: -V/T = 2.001195 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 7 -106.982489209 1.85D-04 -1.32D-07 4 1 1 0 Virial theorem: -V/T = 2.001195 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 8 -106.982489212 4.55D-05 -3.40D-09 4 1 1 0 Virial theorem: -V/T = 2.001197 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 9 -106.982489213 7.47D-06 -3.87D-10 4 1 1 0 Virial theorem: -V/T = 2.001197 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 10 -106.982489213 1.14D-06 -1.37D-11 4 1 1 0 Virial theorem: -V/T = 2.001197 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 11 -106.982489213 3.66D-07 -3.27D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.982489212702 3.66D-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 -26.09887969 -2.46027183 -1.35640493 -0.47561222 -0.01304334 0.04752066 0.05398013 0.13106835 0.16325242 0.17700790 0.22732039 0.33411285 0.41023180 0.44860920 0.48398250 0.50256829 0.62482582 0.67981009 0.79613458 0.84154660 0.98279651 1.10747046 1.21881819 1.22838342 2 B1 -0.45654915 0.02951938 0.09999603 0.19894870 0.27722251 0.45468793 0.48030351 0.58546154 0.65021452 0.91513311 0.99835158 1.23446036 1.33400132 1.34610988 1.44334217 1.46870802 1.96722701 2.43195366 2.73098447 4.27967583 4.73820511 3 B2 -0.45654915 0.02951938 0.09999603 0.19894870 0.27722251 0.45468793 0.48030351 0.58546154 0.65021452 0.91513311 0.99835158 1.23446036 1.33400132 1.34610988 1.44334217 1.46870802 1.96722701 2.43195366 2.73098447 4.27967583 4.73820511 4 A2 0.16325242 0.44860920 0.50256829 0.98279651 1.21881819 1.22838342 1.33692911 1.95817932 2.06562460 4.83074651 5.67889369 12.15233843 12.15488679 15.21237260 15.50689077 31.71408505 E(LUMO) : -0.01304334 au (symmetry 1) - E(HOMO) : -0.45654915 au (symmetry 3) ------------------------------------------ gap : 0.44350581 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.338 0.840 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.982489212702 @ Nuclear repulsion: 8.181818181818 @ Electronic energy: -115.164307394520 @ Final gradient norm: 0.000000366126 Date and time (Linux) : Wed Jan 22 22:05:02 2020 Host name : nazare072.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0000 1.0041 -0.0214 0.0082 -0.0045 0.0420 0.0412 2 Li :s 0.0000 0.0123 0.0320 -0.1163 -0.1300 -0.0681 0.0430 3 Li :s 0.0002 0.0261 0.0366 -0.3143 -7.1426 25.1289 26.1131 4 Li :s 0.0001 -0.0002 0.0308 0.2817 12.5660 -45.1255 -46.2782 5 Li :s -0.0000 0.0001 -0.0013 -0.0088 -2.0264 4.4990 5.0329 6 Li :pz 0.0000 -0.0230 0.0144 -0.0532 0.0271 0.0303 0.0141 7 Li :pz 0.0002 0.0423 0.0299 -0.0935 0.1202 -0.2689 0.2641 8 Li :pz -0.0000 0.0033 0.0048 0.0202 0.0921 1.1529 -0.4364 9 Li :pz 0.0000 -0.0008 -0.0006 0.0037 0.3798 -1.1766 0.8942 10 Li :dxx 0.0000 -0.0004 -0.0019 0.0031 0.0258 -0.0757 -0.0021 11 Li :dyy 0.0000 -0.0004 -0.0019 0.0031 0.0258 -0.0757 -0.0021 12 Li :dzz -0.0000 -0.0020 0.0043 -0.0083 -0.0080 0.0004 -0.1498 13 Li :dxx -0.0001 -0.0057 -0.0090 0.0288 -0.1213 0.3783 0.0288 14 Li :dyy -0.0001 -0.0057 -0.0090 0.0288 -0.1213 0.3783 0.0288 15 Li :dzz 0.0002 -0.0078 0.0035 -0.0213 0.0330 -0.0411 0.7361 16 Li :dxx -0.0000 -0.0003 -0.0047 -0.0394 -1.3606 4.8818 5.1679 17 Li :dyy -0.0000 -0.0003 -0.0047 -0.0394 -1.3606 4.8818 5.1679 18 Li :dzz -0.0000 -0.0001 -0.0014 -0.0120 -1.4356 5.0110 4.8425 19 Li :fxxz 0.0000 -0.0027 -0.0015 0.0080 -0.0012 0.0165 -0.0096 20 Li :fyyz 0.0000 -0.0027 -0.0015 0.0080 -0.0012 0.0165 -0.0096 22 Li :fxxz -0.0000 -0.0038 -0.0017 -0.0010 0.0040 -0.0203 0.0117 23 Li :fyyz -0.0000 -0.0038 -0.0017 -0.0010 0.0040 -0.0203 0.0117 24 Li :fzzz 0.0000 -0.0037 0.0005 0.0072 0.0055 -0.0428 0.0262 25 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0061 -0.0176 0.0081 26 Li :g500 0.0000 0.0005 0.0006 -0.0031 0.0123 -0.0351 0.0163 27 Li :g500 -0.0000 0.0008 -0.0003 0.0017 0.0009 -0.0073 -0.0355 28 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0061 -0.0176 0.0081 29 Li :g500 -0.0000 0.0008 -0.0003 0.0017 0.0009 -0.0073 -0.0355 30 Li :g500 -0.0000 0.0004 0.0006 0.0013 -0.0052 0.0067 -0.0409 31 F :s 1.0018 -0.0002 -0.0083 -0.0001 -0.0000 0.0013 -0.0006 32 F :s 0.0069 0.0117 0.9396 0.0587 0.0206 0.0368 -0.0369 33 F :s 0.0000 -0.0002 0.0092 0.0058 0.0021 -0.0167 0.0086 34 F :s -0.0025 -0.0008 -0.0130 -0.0023 0.0104 -0.0527 0.0376 35 F :s -0.0035 0.0036 -0.0179 0.0351 -0.0396 0.3571 -0.2479 36 F :pz -0.0021 -0.0078 -0.0196 0.9138 -0.0313 -0.0273 -0.0125 37 F :pz 0.0011 0.0021 0.0024 0.0005 0.0058 -0.0218 0.0144 38 F :pz 0.0011 -0.0068 -0.0107 -0.0419 -0.0251 0.1015 -0.0648 39 F :pz 0.0006 0.0001 0.0115 0.0501 0.0182 -0.1356 0.0913 46 F :dxx 0.0002 -0.0004 0.0066 0.0034 0.0027 -0.0223 0.0140 47 F :dyy 0.0002 -0.0004 0.0066 0.0034 0.0027 -0.0223 0.0140 48 F :dzz 0.0002 0.0012 0.0086 -0.0027 0.0033 -0.0204 0.0120 54 F :fzzz -0.0000 0.0005 0.0006 0.0054 0.0025 -0.0107 0.0068 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0470 0.0000 0.0808 0.0162 0.0439 0.0082 0.0000 2 Li :s -0.0580 0.0000 0.3304 0.0829 0.0295 -0.2482 0.0000 3 Li :s -27.6536 -0.0000 59.0721 -10.8389 45.5303 54.4263 -0.0000 4 Li :s 48.3606 0.0000-101.4515 17.4485 -78.3346 -96.3213 0.0000 5 Li :s -3.7243 -0.0000 6.5916 -1.2746 4.0651 4.5590 -0.0000 6 Li :pz 0.0260 -0.0000 -0.0388 0.0093 0.0922 0.0045 -0.0000 7 Li :pz -0.1910 0.0000 -0.8573 -2.2156 1.1058 -1.7600 0.0000 8 Li :pz 1.5786 0.0000 1.3577 2.2566 -1.6255 1.1132 0.0000 9 Li :pz -0.9086 -0.0000 -0.5630 -0.7407 0.5216 -0.3089 -0.0000 10 Li :dxx 0.1547 0.3947 -0.0478 -0.2547 -0.1439 0.3581 0.8429 11 Li :dyy 0.1547 -0.3947 -0.0478 -0.2547 -0.1439 0.3581 -0.8429 12 Li :dzz -0.1786 -0.0000 -0.1053 0.4474 0.5059 -0.2201 -0.0000 13 Li :dxx -0.7107 -1.7694 0.3015 1.2315 0.7704 -1.4885 -3.9065 14 Li :dyy -0.7107 1.7694 0.3015 1.2315 0.7704 -1.4885 3.9065 15 Li :dzz 0.8277 0.0000 0.5028 -2.9068 -2.4118 0.3932 0.0000 16 Li :dxx -5.1806 0.8948 11.8426 -2.4051 9.3424 12.3477 0.8406 17 Li :dyy -5.1806 -0.8948 11.8426 -2.4051 9.3424 12.3477 -0.8406 18 Li :dzz -6.0813 -0.0000 11.6426 -0.8956 10.1556 11.7681 -0.0000 19 Li :fxxz 0.0244 0.0159 0.0314 0.0468 -0.0440 0.0294 -0.0743 20 Li :fyyz 0.0244 -0.0159 0.0314 0.0468 -0.0440 0.0294 0.0743 21 Li :fzzz 0.0251 0.0000 0.0234 -0.0454 -0.0419 -0.0264 0.0000 22 Li :fxxz -0.0829 -0.0493 -0.0702 0.1208 0.1358 0.1583 0.2879 23 Li :fyyz -0.0829 0.0493 -0.0702 0.1208 0.1358 0.1583 -0.2879 24 Li :fzzz -0.0508 -0.0000 -0.0903 -0.2262 0.1508 -0.3141 -0.0000 25 Li :g500 0.0428 0.1349 0.0016 -0.0886 -0.0423 0.1324 0.2941 26 Li :g500 0.0857 -0.0000 0.0032 -0.1772 -0.0845 0.2649 -0.0000 27 Li :g500 -0.0293 0.1342 -0.0168 0.1006 0.1474 0.0953 0.2897 28 Li :g500 0.0428 -0.1349 0.0016 -0.0886 -0.0423 0.1324 -0.2941 29 Li :g500 -0.0293 -0.1342 -0.0168 0.1006 0.1474 0.0953 -0.2897 30 Li :g500 -0.0706 -0.0000 -0.0220 0.1368 0.1958 -0.0911 0.0000 31 F :s 0.0016 0.0000 0.0023 0.0060 -0.0047 0.0146 0.0000 32 F :s -0.0523 0.0000 -0.0063 -0.1118 -0.1287 0.1057 0.0000 33 F :s -0.0158 -0.0000 -0.0303 -0.1118 0.0404 -0.1833 -0.0000 34 F :s 0.0424 0.0000 -0.0636 -0.5051 -0.0277 -0.4536 0.0000 35 F :s -0.1413 -0.0000 0.4438 3.1127 -0.2924 3.5101 -0.0000 36 F :pz 0.0725 -0.0000 0.0647 -0.0555 0.1391 -0.0695 -0.0000 37 F :pz 0.0155 0.0000 -0.0298 -0.0896 -0.0243 -0.0174 0.0000 38 F :pz -0.0757 0.0000 0.1325 0.4311 0.1147 0.0910 0.0000 39 F :pz 0.1262 0.0000 -0.1400 -1.2536 -0.0156 -1.0105 0.0000 43 F :dxx -0.0006 0.0003 -0.0022 -0.0096 0.0026 -0.0141 -0.0000 44 F :dyy -0.0006 -0.0003 -0.0022 -0.0096 0.0026 -0.0141 0.0000 45 F :dzz -0.0017 -0.0000 -0.0023 -0.0057 0.0039 -0.0127 -0.0000 46 F :dxx 0.0013 0.0025 -0.0307 -0.1762 0.0235 -0.2167 -0.0040 47 F :dyy 0.0013 -0.0025 -0.0307 -0.1762 0.0235 -0.2167 0.0040 48 F :dzz -0.0120 -0.0000 -0.0355 -0.1281 0.0395 -0.1929 -0.0000 52 F :fxxz 0.0066 0.0003 -0.0127 -0.0433 -0.0090 -0.0110 0.0002 53 F :fyyz 0.0066 -0.0003 -0.0127 -0.0433 -0.0090 -0.0110 -0.0002 54 F :fzzz 0.0085 -0.0000 -0.0133 -0.0459 -0.0123 -0.0100 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0183 -0.0165 0.0662 -0.0276 -0.1074 -0.0307 -0.0000 2 Li :px -0.0414 -0.1654 -0.2968 0.0768 -1.6577 -0.1800 0.0000 3 Li :px -0.0360 0.4791 2.0720 -0.7583 2.7339 0.1872 0.0000 4 Li :px 0.0036 -1.2317 -1.3060 0.2938 -0.9529 -0.0520 -0.0000 5 Li :dxz -0.0202 0.1183 -0.1711 -0.8344 -0.2417 1.4336 0.0000 6 Li :dxz 0.0305 -0.5136 0.7213 3.7616 1.2222 -6.6000 0.0000 7 Li :dxz -0.0403 0.2715 -0.5077 -1.7940 -0.3025 1.4850 -0.0000 8 Li :fxxx 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 -0.0807 9 Li :fxyy 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 0.2421 10 Li :fxzz -0.0048 0.0096 0.0261 -0.0530 0.0761 -0.1337 0.0000 11 Li :fxxx 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 0.2622 12 Li :fxyy 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 -0.7866 13 Li :fxzz -0.0053 -0.0201 -0.0586 0.1252 -0.1905 0.5624 0.0000 14 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 -0.0074 15 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 0.0222 16 Li :g500 -0.0050 0.0407 -0.0562 -0.2900 -0.0871 0.5043 -0.0000 17 F :px -0.9219 0.0578 -0.0790 0.1862 0.0733 0.0270 -0.0000 18 F :px 0.0050 -0.0016 -0.0004 0.0507 0.0007 -0.0137 0.0000 19 F :px 0.0160 0.0080 0.0034 -0.2525 -0.0001 0.0497 -0.0000 20 F :px -0.0624 0.0050 -0.0137 0.1656 0.0345 -0.1598 -0.0000 23 F :dxz 0.0082 0.0028 -0.0027 -0.0195 0.0084 0.0181 0.0000 27 F :fxxx -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 -0.0000 28 F :fxyy -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 0.0000 29 F :fxzz -0.0034 -0.0011 -0.0007 0.0293 -0.0017 -0.0003 0.0000 Orbital 8 9 10 11 1 Li :px 0.1092 -0.3246 0.0057 -0.0543 2 Li :px 0.3825 0.2983 -0.5477 -0.0387 3 Li :px 0.4232 -2.3430 -0.1395 -0.0298 4 Li :px -0.1224 0.6342 0.0396 0.0019 5 Li :dxz -1.3480 -0.1581 -0.5453 -3.0515 6 Li :dxz 6.2323 1.0822 1.4077 11.5373 7 Li :dxz -0.8321 -0.1403 -0.7658 -1.2600 8 Li :fxxx 0.0910 -0.1559 0.0240 -0.0228 9 Li :fxyy 0.0910 -0.1559 0.0240 -0.0228 10 Li :fxzz -0.2296 -0.2424 -0.1208 0.1877 11 Li :fxxx -0.2906 0.4274 0.0745 0.0309 12 Li :fxyy -0.2906 0.4274 0.0745 0.0309 13 Li :fxzz 0.8100 0.7135 -0.5506 0.1183 14 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492 15 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492 16 Li :g500 -0.4665 -0.0687 -0.2436 -1.0577 17 F :px -0.2746 -0.0731 -0.3838 0.1938 18 F :px -0.1372 -0.0411 0.9091 -0.3438 19 F :px 0.5696 0.1615 -4.1231 1.5415 20 F :px -0.9572 -0.3173 3.2289 -1.0841 23 F :dxz -0.0296 -0.0094 -0.0694 0.0093 24 F :fxxx -0.0012 -0.0000 0.0178 -0.0060 25 F :fxyy -0.0012 -0.0000 0.0178 -0.0060 26 F :fxzz -0.0029 -0.0013 0.0159 -0.0054 27 F :fxxx -0.0576 -0.0163 0.4181 -0.1529 28 F :fxyy -0.0576 -0.0163 0.4181 -0.1529 29 F :fxzz -0.0495 -0.0122 0.4262 -0.1596 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0183 -0.0165 0.0662 -0.0276 -0.1074 -0.0307 0.0000 2 Li :py -0.0414 -0.1654 -0.2968 0.0768 -1.6577 -0.1800 -0.0000 3 Li :py -0.0360 0.4791 2.0720 -0.7583 2.7339 0.1872 0.0000 4 Li :py 0.0036 -1.2317 -1.3060 0.2938 -0.9529 -0.0520 0.0000 5 Li :dyz -0.0202 0.1183 -0.1711 -0.8344 -0.2417 1.4336 0.0000 6 Li :dyz 0.0305 -0.5136 0.7213 3.7616 1.2222 -6.6000 -0.0000 7 Li :dyz -0.0403 0.2715 -0.5077 -1.7940 -0.3025 1.4850 0.0000 8 Li :fxxy 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 0.2421 9 Li :fyyy 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 -0.0807 10 Li :fyzz -0.0048 0.0096 0.0261 -0.0530 0.0761 -0.1337 0.0000 11 Li :fxxy 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 -0.7866 12 Li :fyyy 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 0.2622 13 Li :fyzz -0.0053 -0.0201 -0.0586 0.1252 -0.1905 0.5624 0.0000 14 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 0.0222 15 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 -0.0074 16 Li :g500 -0.0050 0.0407 -0.0562 -0.2900 -0.0871 0.5043 0.0000 17 F :py -0.9219 0.0578 -0.0790 0.1862 0.0733 0.0270 -0.0000 18 F :py 0.0050 -0.0016 -0.0004 0.0507 0.0007 -0.0137 0.0000 19 F :py 0.0160 0.0080 0.0034 -0.2525 -0.0001 0.0497 -0.0000 20 F :py -0.0624 0.0050 -0.0137 0.1656 0.0345 -0.1598 0.0000 23 F :dyz 0.0082 0.0028 -0.0027 -0.0195 0.0084 0.0181 -0.0000 27 F :fxxy -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 0.0000 28 F :fyyy -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 -0.0000 29 F :fyzz -0.0034 -0.0011 -0.0007 0.0293 -0.0017 -0.0003 0.0000 Orbital 8 9 10 11 1 Li :py 0.1092 -0.3246 0.0057 -0.0543 2 Li :py 0.3825 0.2983 -0.5477 -0.0387 3 Li :py 0.4232 -2.3430 -0.1395 -0.0298 4 Li :py -0.1224 0.6342 0.0396 0.0019 5 Li :dyz -1.3480 -0.1581 -0.5453 -3.0515 6 Li :dyz 6.2323 1.0822 1.4077 11.5373 7 Li :dyz -0.8321 -0.1403 -0.7658 -1.2600 8 Li :fxxy 0.0910 -0.1559 0.0240 -0.0228 9 Li :fyyy 0.0910 -0.1559 0.0240 -0.0228 10 Li :fyzz -0.2296 -0.2424 -0.1208 0.1877 11 Li :fxxy -0.2906 0.4274 0.0745 0.0309 12 Li :fyyy -0.2906 0.4274 0.0745 0.0309 13 Li :fyzz 0.8100 0.7135 -0.5506 0.1183 14 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492 15 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492 16 Li :g500 -0.4665 -0.0687 -0.2436 -1.0577 17 F :py -0.2746 -0.0731 -0.3838 0.1938 18 F :py -0.1372 -0.0411 0.9091 -0.3438 19 F :py 0.5696 0.1615 -4.1231 1.5415 20 F :py -0.9572 -0.3173 3.2289 -1.0841 23 F :dyz -0.0296 -0.0094 -0.0694 0.0093 24 F :fxxy -0.0012 -0.0000 0.0178 -0.0060 25 F :fyyy -0.0012 -0.0000 0.0178 -0.0060 26 F :fyzz -0.0029 -0.0013 0.0159 -0.0054 27 F :fxxy -0.0576 -0.0163 0.4181 -0.1529 28 F :fyyy -0.0576 -0.0163 0.4181 -0.1529 29 F :fyzz -0.0495 -0.0122 0.4262 -0.1596 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.7895 1.6857 0.7730 3.1007 0.0839 -0.0000 0.2614 2 Li :dxy -3.5388 -7.8130 -3.6622 -11.5316 -0.3232 0.0000 -0.9584 3 Li :dxy 1.7895 1.6813 0.7134 1.4521 0.0369 -0.0000 0.1013 4 Li :fxyz 0.0318 -0.1486 0.3624 -0.1549 0.2951 -0.0000 1.5424 5 Li :fxyz -0.0987 0.5758 -1.1415 0.0849 -0.2186 0.0000 -1.0192 6 Li :g500 0.2697 0.5881 0.2683 1.0741 0.1362 -0.2887 0.0784 7 Li :g500 0.2697 0.5881 0.2683 1.0741 0.1362 0.2887 0.0784 8 Li :g500 0.2685 0.5795 0.2986 1.0816 -0.5974 -0.0000 0.1704 10 F :dxy 0.0006 -0.0001 -0.0040 0.0004 -0.0055 -0.0000 0.0121 11 F :dxy 0.0050 -0.0080 0.0012 0.0036 -0.0596 0.0000 0.1207 13 F :fxyz 0.0005 0.0003 0.0053 0.0008 -0.0257 -0.0000 0.0057 Orbital 8 9 10 1 Li :dxy -0.8286 -0.0717 0.1293 2 Li :dxy 9.9281 0.7859 -0.4549 3 Li :dxy -0.9607 -0.0689 0.0424 4 Li :fxyz 0.0299 -0.3292 0.2248 5 Li :fxyz -0.0053 -0.0522 -0.1164 6 Li :g500 -1.0985 -0.0503 0.0326 7 Li :g500 -1.0985 -0.0503 0.0326 8 Li :g500 -1.0723 -0.4533 0.1404 9 F :dxy -0.0010 0.0026 -0.0254 10 F :dxy -0.0084 0.1180 -0.0253 11 F :dxy -0.0783 1.1986 -0.0061 12 F :fxyz 0.0011 -0.0004 -0.0935 13 F :fxyz -0.0067 0.0099 1.0531 14 F :g500 0.0015 -0.0263 -0.0175 15 F :g500 0.0015 -0.0263 -0.0175 16 F :g500 0.0018 -0.0258 -0.0183 Total CPU time used in SIRIUS : 2.44 seconds Total wall time used in SIRIUS : 0.87 seconds Date and time (Linux) : Wed Jan 22 22:05:02 2020 Host name : nazare072.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 -26.0989 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4603 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 : -107.2924137763104540 Iter. 1: Coupled cluster CC2 energy : -107.2922117740338592 Iter. 2: Coupled cluster CC2 energy : -107.2958094339287953 Iter. 3: Coupled cluster CC2 energy : -107.2972194941251729 Iter. 4: Coupled cluster CC2 energy : -107.2971496158718168 Iter. 5: Coupled cluster CC2 energy : -107.2971282661659842 Iter. 6: Coupled cluster CC2 energy : -107.2971788178384571 Iter. 7: Coupled cluster CC2 energy : -107.2971879476446162 Iter. 8: Coupled cluster CC2 energy : -107.2971843321502234 Iter. 9: Coupled cluster CC2 energy : -107.2971840992056372 Iter. 10: Coupled cluster CC2 energy : -107.2971837415973084 Iter. 11: Coupled cluster CC2 energy : -107.2971835648206280 Iter. 12: Coupled cluster CC2 energy : -107.2971836178800089 Iter. 13: Coupled cluster CC2 energy : -107.2971836292651489 Iter. 14: Coupled cluster CC2 energy : -107.2971836002679709 Iter. 15: Coupled cluster CC2 energy : -107.2971835987603555 CC2 energy converged to within 0.10D-07 is -107.297183598760 Final 2-norm of the CC vector function: 2.26519337D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9824892127 Total MP2 energy: -107.2924137763 Total CC2 energy: -107.2971835988 +--------------------------------------------+ ! 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 0.2015166657 5.4835474146 2 0.2472413447 6.7277792231 3 0.2509545741 6.8288213362 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.095666933078220 @@ 1 2 -107.049942254065911 @@ 1 3 -107.046229024618867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2832 % Double Excitation Contribution : 8.7168 % ||T1||/||T2|| : 3.2361 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 | | 0.845940 | | 1 1 | 2 2 | 58 | | 0.391653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.064341 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.079906 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.061298 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.079906 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.061298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.191084 Printed all double excitations greater than 0.059049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4899 % Double Excitation Contribution : 8.5101 % ||T1||/||T2|| : 3.2788 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 | | -0.573113 | | 2 2 | 2 1 | 114 | | 0.317567 | | 3 3 | 1 1 | 144 | | 0.573113 | | 3 3 | 2 1 | 145 | | -0.317567 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.069284 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.069284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.191301 Printed all double excitations greater than 0.058344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3329 % Double Excitation Contribution : 9.6671 % ||T1||/||T2|| : 3.0569 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 | | 0.588818 | | 2 2 | 2 1 | 114 | | -0.297683 | | 3 3 | 1 1 | 144 | | 0.588818 | | 3 3 | 2 1 | 145 | | -0.297683 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.069980 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.069980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.190087 Printed all double excitations greater than 0.062184 -------------------------- 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 0.2002808366 5.4499187942 2 0.2438697294 6.6360329040 3 0.2465645647 6.7093631017 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.096902762176441 @@ 1 2 -107.053313869356614 @@ 1 3 -107.050619034094140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6413 % Double Excitation Contribution (+/-): 1.2096 % / 2.1492 % ||T1||/||T2|| : 5.3641 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 | | 0.861369 | | 1 1 | 2 2 | 58 | | 0.406868 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.037392 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.040567 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.037392 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.040567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196613 Printed all double excitations greater than 0.036654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0108 % Double Excitation Contribution (+/-): 1.2073 % / 1.7818 % ||T1||/||T2|| : 5.6969 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 | | 0.574571 | | 2 2 | 2 1 | 114 | | -0.334023 | | 3 3 | 1 1 | 144 | | 0.574571 | | 3 3 | 2 1 | 145 | | -0.334023 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.007044 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.008248 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.009128 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.008114 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.010108 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.011623 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.012165 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009341 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009932 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.007297 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.014492 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.015168 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.008319 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.008737 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.017719 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.018830 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009400 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.009975 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.011132 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011745 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007163 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007474 | | 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | -0.006996 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.012875 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013951 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007227 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007813 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.014177 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.015064 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008171 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008612 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | 0.006921 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.007220 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.007044 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.008248 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009128 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | 0.008114 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.010108 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.011623 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.012165 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009341 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.009932 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.007297 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.014492 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.015168 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.008319 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.008737 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.017719 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018830 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009400 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009975 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.011132 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011745 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007163 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007474 | | 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | -0.006996 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.012875 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013951 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007227 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007813 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014177 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015064 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008171 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008612 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | 0.006921 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.007220 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010264 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.028468 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.010114 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023383 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020532 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009312 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007800 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007427 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012903 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013060 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010622 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.027165 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022342 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008910 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.027561 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.024719 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.010914 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.008728 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018742 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020357 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.016208 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.017917 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007063 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008010 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022342 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008910 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017035 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.015731 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011177 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.008106 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010441 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011316 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.008006 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.009186 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.027561 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.024719 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.015731 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011177 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009801 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.010914 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.008728 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.008106 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018742 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.020357 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010441 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011316 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.016208 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.017917 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.008006 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.009186 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007063 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008010 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.010264 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.028468 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.010114 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023383 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.020532 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.009312 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007800 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007427 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012903 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013060 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.006916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8712 % Double Excitation Contribution (+/-): 0.9505 % / 2.1783 % ||T1||/||T2|| : 5.5643 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 | | 0.585403 | | 2 2 | 2 1 | 114 | | -0.328211 | | 3 3 | 1 1 | 144 | | -0.585403 | | 3 3 | 2 1 | 145 | | 0.328211 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.007280 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.008407 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.009364 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.008290 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007965 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.009007 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.011613 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.012699 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009472 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010237 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.007532 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.014622 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.015690 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.007996 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.008851 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.018024 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.019364 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009168 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.009957 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.011310 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.012053 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007469 | | 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | -0.007167 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.013140 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.014289 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007103 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007746 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.014478 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.015404 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008049 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008516 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | 0.007083 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.007359 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.007280 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.008407 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.009364 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.008290 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.007965 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009007 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.011613 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.012699 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.009472 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.010237 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.007532 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.014622 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.015690 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007996 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008851 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.018024 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019364 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.009168 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.009957 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.011310 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.012053 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.007469 | | 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.007167 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.013140 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.014289 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007103 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007746 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.014478 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.015404 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008049 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008516 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.007083 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.007359 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010813 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.029561 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.010476 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024005 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021009 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009520 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007955 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007578 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013100 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013021 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010494 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.030280 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008756 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024714 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.023975 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.030445 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.008416 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.012070 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019588 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020633 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.017083 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.017865 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007566 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007865 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008756 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024714 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.018601 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.010620 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.016837 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008817 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010679 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011083 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.008405 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008544 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.023975 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.030445 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.010620 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.016837 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.010047 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008416 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012070 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008817 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.019588 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020633 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010679 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011083 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.017083 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.017865 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008405 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.008544 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007566 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.007865 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010813 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.029561 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.010476 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024005 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.021009 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.009520 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007955 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.007578 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.013100 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013021 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.010494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.007075 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1853798610 5.0444426221 2 0.2638704697 7.1802807323 3 0.2660965627 7.2408558052 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.111803737771822 @@ 2 2 -107.033313129072951 @@ 2 3 -107.031087036035885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0620 % Double Excitation Contribution : 8.9380 % ||T1||/||T2|| : 3.1919 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 | | 0.843552 | | 1 2 | 2 1 | 64 | | 0.389266 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.061207 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.092563 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.069003 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.080097 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.060667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.190853 Printed all double excitations greater than 0.059793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4399 % Double Excitation Contribution : 8.5601 % ||T1||/||T2|| : 3.2684 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 | | 0.805044 | | 2 1 | 2 2 | 33 | | -0.457473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.078759 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.077101 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.061994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.191248 Printed all double excitations greater than 0.058515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3890 % Double Excitation Contribution : 8.6110 % ||T1||/||T2|| : 3.2578 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 | | 0.201444 | | 1 2 | 2 1 | 64 | | -0.237774 | | 1 2 | 3 1 | 65 | | 0.812002 | | 1 2 | 4 1 | 66 | | 0.290566 | | 1 2 | 7 1 | 69 | | 0.248434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | 0.060247 | | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.077817 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.091180 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.065432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191195 Printed all double excitations greater than 0.058689 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1849890539 5.0338082209 2 0.2630675542 7.1584322911 3 0.2640972615 7.1864520513 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.112194544838502 @@ 2 2 -107.034116044537981 @@ 2 3 -107.033086337266283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6798 % Double Excitation Contribution (+/-): 1.0692 % / 2.2510 % ||T1||/||T2|| : 5.3961 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 | | 0.863746 | | 1 2 | 2 1 | 64 | | 0.403424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.046373 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.037525 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.040953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.196652 Printed all double excitations greater than 0.036443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7763 % Double Excitation Contribution (+/-): 1.0803 % / 2.1434 % ||T1||/||T2|| : 5.4791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 65 | | -0.293431 | | 2 1 | 1 2 | 32 | | 0.760647 | | 2 1 | 2 2 | 33 | | -0.441906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036426 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.196750 Printed all double excitations greater than 0.035909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7711 % Double Excitation Contribution (+/-): 1.0515 % / 2.1774 % ||T1||/||T2|| : 5.4745 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 | | 0.205817 | | 1 2 | 2 1 | 64 | | -0.226991 | | 1 2 | 3 1 | 65 | | 0.764377 | | 1 2 | 4 1 | 66 | | 0.288249 | | 1 2 | 7 1 | 69 | | 0.260387 | | 2 1 | 1 2 | 32 | | 0.299008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.036480 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.040753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.196745 Printed all double excitations greater than 0.035938 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1853798610 5.0444426221 2 0.2638704697 7.1802807323 3 0.2660965627 7.2408558052 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.111803737771851 @@ 3 2 -107.033313129072951 @@ 3 3 -107.031087036035899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0620 % Double Excitation Contribution : 8.9380 % ||T1||/||T2|| : 3.1919 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 | | 0.843552 | | 1 3 | 2 1 | 80 | | 0.389266 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.080097 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.060667 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.061207 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.092563 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.069003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.190853 Printed all double excitations greater than 0.059793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4399 % Double Excitation Contribution : 8.5601 % ||T1||/||T2|| : 3.2684 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 | | 0.805044 | | 3 1 | 2 2 | 33 | | -0.457473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.077101 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.078759 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.061994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.191248 Printed all double excitations greater than 0.058515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3890 % Double Excitation Contribution : 8.6110 % ||T1||/||T2|| : 3.2578 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 | | 0.201444 | | 1 3 | 2 1 | 80 | | -0.237774 | | 1 3 | 3 1 | 81 | | 0.812002 | | 1 3 | 4 1 | 82 | | 0.290566 | | 1 3 | 7 1 | 85 | | 0.248434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | 0.060247 | | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.077817 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.091180 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.065432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191195 Printed all double excitations greater than 0.058689 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1849890539 5.0338082209 2 0.2630675542 7.1584322911 3 0.2640972615 7.1864520513 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.112194544838516 @@ 3 2 -107.034116044537996 @@ 3 3 -107.033086337266312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6798 % Double Excitation Contribution (+/-): 1.0692 % / 2.2510 % ||T1||/||T2|| : 5.3961 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 | | 0.863746 | | 1 3 | 2 1 | 80 | | 0.403424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.040953 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.046373 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.037525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.196652 Printed all double excitations greater than 0.036443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7763 % Double Excitation Contribution (+/-): 1.0803 % / 2.1434 % ||T1||/||T2|| : 5.4791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 81 | | -0.293431 | | 3 1 | 1 2 | 32 | | 0.760647 | | 3 1 | 2 2 | 33 | | -0.441906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036346 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.196750 Printed all double excitations greater than 0.035909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7711 % Double Excitation Contribution (+/-): 1.0515 % / 2.1774 % ||T1||/||T2|| : 5.4745 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 | | 0.205817 | | 1 3 | 2 1 | 80 | | -0.226991 | | 1 3 | 3 1 | 81 | | 0.764377 | | 1 3 | 4 1 | 82 | | 0.288249 | | 1 3 | 7 1 | 85 | | 0.260387 | | 3 1 | 1 2 | 32 | | 0.299008 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.036480 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.040753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.196745 Printed all double excitations greater than 0.035938 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2472414551 6.7277822280 2 0.2484657104 6.7610959084 3 0.3138982556 8.5416060358 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.049942143636898 @@ 4 2 -107.048717888370959 @@ 4 3 -106.983285343166202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1467 % Double Excitation Contribution : 8.8533 % ||T1||/||T2|| : 3.2086 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 | | 0.572026 | | 2 3 | 2 1 | 65 | | -0.316966 | | 3 2 | 1 1 | 33 | | 0.572050 | | 3 2 | 2 1 | 34 | | -0.316980 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.063500 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.190942 Printed all double excitations greater than 0.059509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4058 % Double Excitation Contribution : 8.5942 % ||T1||/||T2|| : 3.2612 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 | | -0.575182 | | 2 3 | 2 1 | 65 | | 0.314591 | | 3 2 | 1 1 | 33 | | 0.575325 | | 3 2 | 2 1 | 34 | | -0.314670 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.063131 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.063114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.191213 Printed all double excitations greater than 0.058632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8200 % Double Excitation Contribution : 9.1800 % ||T1||/||T2|| : 3.1453 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 | | 0.337112 | | 2 3 | 2 1 | 65 | | 0.556874 | | 3 2 | 1 1 | 33 | | 0.337240 | | 3 2 | 2 1 | 34 | | 0.557091 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.061168 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.061143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.190599 Printed all double excitations greater than 0.060597 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2465631698 6.7093251456 2 0.2482749717 6.7559056436 3 0.3137819947 8.5384424148 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.050620428956350 @@ 4 2 -107.048908627100431 @@ 4 3 -106.983401604102241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8712 % Double Excitation Contribution (+/-): 0.9505 % / 2.1783 % ||T1||/||T2|| : 5.5642 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 | | 0.585382 | | 2 3 | 2 1 | 65 | | -0.328259 | | 3 2 | 1 1 | 33 | | 0.585390 | | 3 2 | 2 1 | 34 | | -0.328263 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.007279 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014476 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015403 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007082 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007357 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007360 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009689 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015874 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.007101 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.008406 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009363 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.008289 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016049 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018798 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031845 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.011993 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.023717 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020732 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009341 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007710 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007472 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012750 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010239 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008916 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010625 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014070 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007964 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009006 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.011612 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.012697 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009471 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010237 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007532 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014623 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.015691 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.018026 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019366 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.011311 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012054 | | 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | -0.007168 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.013141 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.014289 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014226 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008752 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016723 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023975 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028157 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008418 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010554 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019589 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020926 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.017083 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.018143 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007565 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008044 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.007997 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.008853 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009170 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009959 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007471 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007105 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007748 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008051 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008518 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010681 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011360 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008408 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008806 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007965 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009007 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.011612 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.012697 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009471 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010236 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007532 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.014623 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.015691 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.018026 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.019365 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016050 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018798 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.031844 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011993 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023716 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.020732 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009341 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007710 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007472 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.007997 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.008853 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009170 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.009959 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007470 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007104 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007748 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008051 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008518 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009689 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015875 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.007101 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012749 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.010238 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.011311 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012054 | | 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | -0.007168 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.013140 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014289 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014476 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015403 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.007082 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.007357 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008752 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.023974 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010625 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008417 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.017083 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.008407 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007565 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | 0.007279 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.008406 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009363 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.008289 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014226 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016723 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.028156 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010554 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020926 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.018142 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008044 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008916 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.014070 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011359 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008805 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007360 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019589 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.007075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7413 % Double Excitation Contribution (+/-): 0.9787 % / 2.2800 % ||T1||/||T2|| : 5.4486 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 | | -0.591551 | | 2 3 | 2 1 | 65 | | 0.323579 | | 3 2 | 1 1 | 33 | | 0.591641 | | 3 2 | 2 1 | 34 | | -0.323626 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.007372 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014656 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015595 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007448 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009721 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010835 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016203 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.007316 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.008509 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009480 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.008391 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.018439 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020149 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032720 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012389 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024093 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.021016 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009472 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007808 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007568 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012693 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010132 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009321 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010856 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014112 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008086 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009135 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.011785 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.012873 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009607 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010375 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007645 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014825 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.015896 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.018271 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019622 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.011450 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012200 | | 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | -0.007272 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.013309 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.014473 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014744 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009125 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017243 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.024783 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028714 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008690 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010751 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.020135 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021110 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.017394 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.018323 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007703 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008115 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.007934 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.008767 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009078 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009848 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007395 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007662 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007960 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008420 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010903 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011142 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008353 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008639 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.008085 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.009134 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.011784 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.012871 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009606 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.010374 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007644 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.014822 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.015893 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018268 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019619 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.018438 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020146 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.032714 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012387 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024089 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.021013 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009471 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007807 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007567 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007933 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008766 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009077 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009847 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007394 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007661 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007959 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008419 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010833 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016201 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007315 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012692 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010131 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.011448 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.012198 | | 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | 0.007271 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.013307 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.014470 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014654 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015593 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007447 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009124 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.024779 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010854 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008688 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.017391 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008351 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007702 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007371 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.008508 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.009479 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.008390 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.014743 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017241 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.028710 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010749 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021106 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.018321 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008114 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009319 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014110 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011141 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008637 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009720 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.020131 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.007221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4616 % Double Excitation Contribution (+/-): 1.1472 % / 2.3912 % ||T1||/||T2|| : 5.2212 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 | | 0.352416 | | 2 3 | 2 1 | 65 | | 0.569767 | | 3 2 | 1 1 | 33 | | 0.352530 | | 3 2 | 2 1 | 34 | | 0.569951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008941 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009573 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | -0.008167 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.009119 | | 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | 0.008109 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.017491 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017675 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.030996 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011719 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010922 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.013543 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021731 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.015089 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.014032 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023168 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.020011 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009229 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007605 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.015696 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015703 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.024220 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.027363 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010489 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.007731 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.008069 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.009190 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.009582 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.011969 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012804 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008338 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.009065 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009562 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023701 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.011846 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.018527 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019170 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008377 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012263 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.013224 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011530 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012448 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.007833 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.008774 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.011304 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.012398 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.008930 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.010065 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.014167 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.015476 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.017512 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.018890 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.011348 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.012162 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.012950 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.014149 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.014283 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.015196 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.018934 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020496 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.016293 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.017490 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008031 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.007729 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.008066 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.009184 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.009577 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.011964 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012799 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010921 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.013541 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.021722 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015084 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.014030 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.007829 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.008771 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.011301 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.012395 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.008928 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.010062 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.014161 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.015469 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.017504 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.018881 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.011343 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.012157 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.012945 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.014144 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.014280 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.015192 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017671 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.030987 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011715 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023157 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.020005 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009226 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007604 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008336 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009064 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008939 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009571 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | -0.008165 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.009118 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023695 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.015691 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.018519 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.024213 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008373 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011528 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.016289 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009561 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.011844 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.019162 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.013219 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012446 | | 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | 0.008107 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015700 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.027356 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010485 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020486 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.017484 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008028 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.017486 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012259 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.018926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.196430 Printed all double excitations greater than 0.007524 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 : -107.2971835987603555 Iter. 1: Coupled cluster CCSD energy : -107.2808953216262893 Iter. 2: Coupled cluster CCSD energy : -107.2845886835461471 Iter. 3: Coupled cluster CCSD energy : -107.2867880926536799 Iter. 4: Coupled cluster CCSD energy : -107.2865611199012648 Iter. 5: Coupled cluster CCSD energy : -107.2864618478843823 Iter. 6: Coupled cluster CCSD energy : -107.2864430064180397 Iter. 7: Coupled cluster CCSD energy : -107.2864322811288815 Iter. 8: Coupled cluster CCSD energy : -107.2864252971442056 Iter. 9: Coupled cluster CCSD energy : -107.2864260615552894 Iter. 10: Coupled cluster CCSD energy : -107.2864261106309698 Iter. 11: Coupled cluster CCSD energy : -107.2864262675073093 Iter. 12: Coupled cluster CCSD energy : -107.2864263095625432 Iter. 13: Coupled cluster CCSD energy : -107.2864262751992612 Iter. 14: Coupled cluster CCSD energy : -107.2864262456831881 Iter. 15: Coupled cluster CCSD energy : -107.2864262405711600 CCSD energy converged to within 0.10D-07 is -107.286426240571 Final 2-norm of the CC vector function: 1.62713558D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9824892127 Total RSTAR energy: -107.2971835988 Total CCSD energy: -107.2864262406 +--------------------------------------------+ ! 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 0.2432786580 6.6199490325 2 0.2836832167 7.7194130044 3 0.2977565983 8.1023691986 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.043147582586400 @@ 1 2 -107.002743023838789 @@ 1 3 -106.988669642225645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1476 % Double Excitation Contribution : 4.8524 % ||T1||/||T2|| : 4.4281 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 | | 0.837842 | | 1 1 | 2 2 | 58 | | 0.423303 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.049182 | | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.046768 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.046023 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.046023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0580 % Double Excitation Contribution : 4.9420 % ||T1||/||T2|| : 4.3857 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 | | -0.547859 | | 2 2 | 2 1 | 114 | | 0.354073 | | 3 3 | 1 1 | 144 | | 0.547859 | | 3 3 | 2 1 | 145 | | -0.354073 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.010983 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009016 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.014671 | | 2 1 2 1 | 2 13 1 1 | 114 13 | 6454 | -0.009310 | | 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.013107 | | 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | -0.013292 | | 2 1 2 1 | 2 4 1 2 | 114 60 | 6501 | 0.009065 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.011221 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.018965 | | 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | 0.013223 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.024959 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | -0.015854 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | -0.016477 | | 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | 0.012371 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009927 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020056 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.013051 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.022774 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.015269 | | 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | -0.011540 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.010983 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009016 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.014671 | | 3 1 3 1 | 2 13 1 1 | 145 13 | 10453 | 0.009310 | | 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | -0.013107 | | 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.013292 | | 3 1 3 1 | 2 4 1 2 | 145 60 | 10500 | -0.009065 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011221 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.018965 | | 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | -0.013223 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.024959 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.015854 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.016477 | | 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | -0.012371 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.009927 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020056 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.013051 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.022774 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.015269 | | 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | 0.011540 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.016813 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.031760 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.044271 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.018735 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.037875 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.034173 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.016396 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.011384 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.014474 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013739 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.011876 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.014027 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.031786 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.015656 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.025792 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.020716 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.011362 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.010070 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.013163 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.012316 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.015434 | | 2 2 2 2 | 9 3 1 1 | 121 115 | 7375 | -0.011138 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | -0.009069 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.026319 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.009600 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.027360 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.025847 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.011840 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.010788 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.010336 | | 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | -0.009495 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.014103 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.017372 | | 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | 0.015166 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.026319 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.014103 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.009600 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.027360 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.017372 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.025847 | | 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.015166 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.011840 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.010788 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.010336 | | 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.009495 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.016813 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.031760 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.044271 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.018735 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.037875 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.034173 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.016396 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.011384 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.014474 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.013739 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.011876 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.014027 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.031786 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.015656 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.025792 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.020716 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.011362 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.010070 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.013163 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.012316 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.015434 | | 3 3 3 3 | 9 3 1 1 | 152 146 | 11622 | 0.011138 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | 0.009069 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.011138 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.011187 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011187 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.011138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.008892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9257 % Double Excitation Contribution : 5.0743 % ||T1||/||T2|| : 4.3252 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 | | 0.593133 | | 2 2 | 2 1 | 114 | | -0.315474 | | 3 3 | 1 1 | 144 | | 0.593133 | | 3 3 | 2 1 | 145 | | -0.315474 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | -0.011688 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009680 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.015641 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.009474 | | 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | -0.014056 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.010036 | | 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.013138 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.011448 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.019283 | | 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | -0.010312 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.026031 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.012852 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.016989 | | 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | -0.010097 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | 0.010827 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.021213 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.010963 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.024119 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012928 | | 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | 0.012385 | | 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | 0.009426 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.011688 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009680 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.015641 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.009474 | | 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | -0.014056 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.010036 | | 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.013138 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011448 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.019283 | | 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | -0.010312 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.026031 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.012852 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.016989 | | 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | -0.010097 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.010827 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.021213 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.010963 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.024119 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.012928 | | 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | 0.012385 | | 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | 0.009426 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.018045 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.031909 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.044500 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.018636 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.039249 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.009026 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.036454 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.017250 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.012113 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015339 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.014964 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.012884 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.012336 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.025447 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.012823 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.021153 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.017683 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.009585 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.029280 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.025622 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.035091 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.014595 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.030075 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.027831 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.012763 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.011393 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.011245 | | 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | 0.010168 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.025622 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.019759 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.019569 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.010195 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.015965 | | 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.013039 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.035091 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.019569 | | 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.009878 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.014595 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.010195 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.030075 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.015965 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.027831 | | 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.013039 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.012763 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.011393 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.011245 | | 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.010168 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.018045 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.031909 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.044500 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.018636 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.039249 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.009026 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.036454 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.017250 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.012113 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.015339 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.014964 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.012884 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.012336 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.025447 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.012823 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.021153 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.017683 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.009585 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.012006 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.012006 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.012006 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.012006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.009011 -------------------------- 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 0.2393483487 6.5129998777 2 0.2763688225 7.5203782128 3 0.2810794104 7.6485598307 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.047077891827641 @@ 1 2 -107.010057418069209 @@ 1 3 -107.005346830140766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3566 % Double Excitation Contribution (+/-): 0.4735 % / 1.1700 % ||T1||/||T2|| : 7.7361 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 | | 0.831233 | | 1 1 | 2 2 | 58 | | 0.435145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | 0.005608 | | 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.007093 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006111 | | 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | 0.006693 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.005678 | | 1 1 1 1 | 31 1 2 1 | 87 1 | (-) 3742 | -0.005700 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.008283 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.006600 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011517 | | 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | 0.005974 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.005503 | | 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | 0.009984 | | 1 1 1 1 | 2 23 2 1 | 58 23 | (-) 1676 | 0.005230 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.007660 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.010935 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.008994 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.007739 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.017750 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.008025 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.023647 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.016501 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008691 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.019140 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023158 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.012338 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.006155 | | 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | 0.005964 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.005403 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | 0.009363 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.012132 | | 1 1 1 1 | 14 2 2 2 | 70 58 | (-) 2473 | 0.009116 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.009985 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.012310 | | 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | 0.006604 | | 1 1 1 1 | 18 6 2 2 | 74 62 | (-) 2763 | 0.005309 | | 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | 0.006329 | | 2 1 2 1 | 23 1 1 1 | 135 1 | (-) 9046 | -0.005216 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009007 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010110 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011171 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.012750 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.019737 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.022948 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.008435 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.009685 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.018211 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021928 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.005269 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.015623 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.019060 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.007731 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.008950 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.005258 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.006003 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007126 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.008809 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005993 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006647 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.006309 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.008467 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.005191 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.005694 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.006718 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.009959 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.011841 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.005353 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.009550 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.011611 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.007701 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.009568 | | 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | 0.006329 | | 3 1 3 1 | 23 1 1 1 | 166 1 | (-) 13696 | -0.005216 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009007 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010110 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011171 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.012750 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.019737 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.022948 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.008435 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.009685 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.018211 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021928 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.005269 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.015623 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.019060 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.007731 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.008950 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.005258 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.006003 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007126 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.008809 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005993 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006647 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.006309 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.008467 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.005191 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.005694 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.006718 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.009959 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.011841 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.005353 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.009550 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.011611 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.007701 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.009568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.005128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4877 % Double Excitation Contribution (+/-): 0.5239 % / 0.9883 % ||T1||/||T2|| : 8.0701 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 | | 0.529269 | | 2 2 | 2 1 | 114 | | -0.364481 | | 2 2 | 3 1 | 115 | | 0.224994 | | 3 3 | 1 1 | 144 | | 0.529269 | | 3 3 | 2 1 | 145 | | -0.364481 | | 3 3 | 3 1 | 146 | | 0.224994 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.005134 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.005321 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006966 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.006284 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.005117 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.005692 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.006372 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.005488 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008133 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.009067 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.006038 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.006678 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.010380 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.011984 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.007017 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008096 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.006932 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.007932 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.005700 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.006298 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008064 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009663 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005646 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006697 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009254 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.010989 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006731 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007842 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.005593 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.005134 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.005321 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006966 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | 0.006284 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.005117 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.005692 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.006372 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.005488 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.008133 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.009067 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.006038 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.006678 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.010380 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.011984 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.007017 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008096 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.006932 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007932 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005700 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.006298 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008064 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009663 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005646 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006697 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009254 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010989 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006731 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007842 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.005593 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.015225 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.005661 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016710 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016121 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007548 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005387 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.006891 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006595 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.005792 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008504 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.011136 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010256 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.005275 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005060 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005372 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.006193 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.011550 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011014 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.015025 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.012153 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.006296 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012013 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.012939 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.010557 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.012331 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.005650 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005171 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004960 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011014 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.010136 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011357 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006752 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.005750 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.008785 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.008623 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006623 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.007667 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.015025 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.012153 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011357 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006752 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010226 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.005882 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.006296 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.005750 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.012013 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.012939 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.008785 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.008623 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.005882 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.010557 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012331 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.006623 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007667 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.005650 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005171 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004960 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.015225 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.005661 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.016710 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.016121 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.007548 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.005387 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.006891 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006595 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.005792 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008504 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.011136 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010256 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.005275 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005060 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005372 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.006193 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005397 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005397 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005397 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.004919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4126 % Double Excitation Contribution (+/-): 0.3815 % / 1.2059 % ||T1||/||T2|| : 7.8737 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 | | 0.547479 | | 2 2 | 2 1 | 114 | | -0.363218 | | 2 2 | 3 1 | 115 | | 0.204231 | | 3 3 | 1 1 | 144 | | -0.547479 | | 3 3 | 2 1 | 145 | | 0.363218 | | 3 3 | 3 1 | 146 | | -0.204231 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.005484 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.005389 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007333 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.006556 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.005645 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.006703 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.005647 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008099 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.009543 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.005658 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.006880 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.010504 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.012529 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006720 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008218 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.006979 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.008289 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.005457 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.006413 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008223 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010060 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005482 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006751 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009435 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011428 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006538 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007897 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.005791 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.005484 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.005389 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007333 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.006556 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.005645 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.006703 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.005647 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.008099 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.009543 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.005658 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.006880 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.010504 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.012529 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.006720 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.008218 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.006979 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008289 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.005457 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.006413 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008223 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010060 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005482 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006751 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009435 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.011428 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006538 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007897 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.005791 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016174 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.005983 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.017487 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016783 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007856 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005597 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007155 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006847 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.005989 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008849 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.011316 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010319 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.005316 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005083 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005095 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005745 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.013691 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.012961 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.011196 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.017819 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.007508 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.011477 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.014745 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.010664 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.013148 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.006154 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005441 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.005174 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.012961 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.011656 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.006070 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.013030 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.006557 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.007521 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.010336 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006261 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008042 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.011196 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.017819 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.006070 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.013030 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.011108 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.005089 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006422 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.007508 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.006557 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.005089 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.011477 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.014745 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.007521 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.010336 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006422 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.010664 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.013148 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.006261 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.008042 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.006154 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005441 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.005174 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.016174 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.005983 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.017487 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.016783 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.007856 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005597 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007155 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006847 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | -0.005989 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.008849 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.011316 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.010319 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.005316 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005083 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005095 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | -0.005745 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005590 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005536 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005536 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | -0.005590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.005040 ******************************************************************************* -------------------------- 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 0.2254356968 6.1344173589 2 0.3017870121 8.2120423367 3 0.3048038081 8.2941335300 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.060990543820523 @@ 2 2 -106.984639228440997 @@ 2 3 -106.981622432503855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9846 % Double Excitation Contribution : 5.0154 % ||T1||/||T2|| : 4.3518 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 | | 0.836804 | | 1 2 | 2 1 | 64 | | 0.419506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.058795 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.056191 | | 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.050722 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.046621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.194920 Printed all double excitations greater than 0.044790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1552 % Double Excitation Contribution : 4.8448 % ||T1||/||T2|| : 4.4318 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 | | 0.763575 | | 2 1 | 2 2 | 33 | | -0.509295 | | 2 1 | 3 2 | 34 | | 0.256223 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.044454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.044022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1041 % Double Excitation Contribution : 4.8959 % ||T1||/||T2|| : 4.4074 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 | | 0.247327 | | 1 2 | 3 1 | 65 | | 0.796771 | | 1 2 | 4 1 | 66 | | 0.309526 | | 1 2 | 7 1 | 69 | | 0.301955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | 0.051720 | | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.044372 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.056568 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.052397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044253 ******************************************************************************* -------------------------- 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 0.2231023924 6.0709249189 2 0.2993301474 8.1451876458 3 0.3010325786 8.1915131573 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.063323848129841 @@ 2 2 -106.987096093196712 @@ 2 3 -106.985393661923581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3316 % Double Excitation Contribution (+/-): 0.4290 % / 1.2395 % ||T1||/||T2|| : 7.6770 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 | | 0.836689 | | 1 2 | 2 1 | 64 | | 0.431730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.028719 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.027792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3957 % Double Excitation Contribution (+/-): 0.4204 % / 1.1839 % ||T1||/||T2|| : 7.8315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 65 | | -0.252642 | | 2 1 | 1 2 | 32 | | 0.716448 | | 2 1 | 2 2 | 33 | | -0.496111 | | 2 1 | 3 2 | 34 | | 0.257835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005396 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007269 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.005634 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.006183 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009986 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005135 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | -0.005727 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.008521 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007991 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010345 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.014861 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.019753 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.007686 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.015086 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018680 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.014143 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.016886 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.006288 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.007410 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.005840 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007264 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005452 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005869 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005315 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.007103 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007736 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008881 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.009446 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010862 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.017136 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.019923 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.006772 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.007810 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015437 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018604 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.013935 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.016834 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.006370 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.007404 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.005826 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007208 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005332 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005872 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005260 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.007093 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.006243 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010871 | | 2 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.005337 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.014126 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.010281 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011400 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013930 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007449 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007263 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.008831 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013188 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.006067 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.010531 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.013154 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | -0.008743 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | 0.010662 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.005457 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007107 | | 2 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.005505 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006703 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.005174 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.008084 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.005855 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.007064 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.005235 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.006409 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.005238 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.006338 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006598 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.006163 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.010160 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.009033 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.006572 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.015116 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.006957 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.020722 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.013358 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008145 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.016396 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.019574 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.010358 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | -0.006831 | | 1 1 2 1 | 35 42 1 1 | 97 42 | (-) 5591 | -0.005876 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.005462 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.005321 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.006174 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.006811 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.007864 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.011564 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.013581 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.005362 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.006106 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.010906 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.013116 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | -0.008659 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | 0.010714 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.005437 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.005379 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.006225 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.006483 | | 1 1 2 1 | 39 44 1 1 | 101 44 | (+) 5863 | 0.005155 | | 1 1 2 1 | 39 44 1 1 | 101 44 | (-) 5863 | -0.005653 | | 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | 0.005174 | | 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.005681 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.005134 | | 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005413 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.005469 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.006991 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.005581 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.006883 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005229 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.006481 | | 4 1 3 1 | 14 44 1 1 | 132 44 | (-) 5894 | -0.005549 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.008673 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.008183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.005066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3788 % Double Excitation Contribution (+/-): 0.4132 % / 1.2080 % ||T1||/||T2|| : 7.7900 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 | | 0.263545 | | 1 2 | 3 1 | 65 | | 0.741816 | | 1 2 | 4 1 | 66 | | 0.308913 | | 1 2 | 7 1 | 69 | | 0.319637 | | 2 1 | 1 2 | 32 | | 0.262843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.005274 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.007536 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.005795 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.007052 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006194 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.006280 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.007314 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.005658 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.006831 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.005109 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006166 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.005271 | | 2 1 1 1 | 7 6 1 2 | 7 62 | (-) 8181 | 0.005503 | | 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | 0.006007 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | 0.005096 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.005731 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.009680 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.008979 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.008154 | | 2 1 1 1 | 21 28 1 2 | 21 84 | (-) 11143 | 0.007238 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.005924 | | 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | 0.009966 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.005877 | | 2 1 1 1 | 6 28 2 2 | 37 84 | (-) 11159 | 0.008952 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | -0.023717 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.010490 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007493 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.009153 | | 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | 0.009830 | | 2 1 1 1 | 10 29 1 2 | 10 85 | (-) 11266 | -0.007945 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.007613 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.009039 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.009261 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.010794 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.017176 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.020769 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.006296 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.007486 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.015343 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.018782 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | 0.015448 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | -0.018706 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.006210 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.007850 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.005533 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (+) 11294 | 0.005385 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.006823 | | 2 1 1 1 | 9 29 2 2 | 40 85 | (+) 11296 | -0.006155 | | 2 1 1 1 | 9 29 2 2 | 40 85 | (-) 11296 | 0.007529 | | 2 1 1 1 | 10 29 2 2 | 41 85 | (+) 11297 | 0.005273 | | 2 1 1 1 | 10 29 2 2 | 41 85 | (-) 11297 | -0.006306 | | 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | -0.005972 | | 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | 0.009768 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.009961 | | 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | -0.008895 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.006152 | | 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | 0.009050 | | 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.009152 | | 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.010035 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | -0.005364 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | 0.008531 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | 0.005358 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.007645 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (+) 11984 | 0.006517 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.008562 | | 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | -0.010338 | | 2 1 1 1 | 15 41 1 2 | 15 97 | (+) 12879 | 0.007241 | | 2 1 1 1 | 17 44 1 2 | 17 100 | (+) 13283 | -0.006780 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.011096 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | 0.012323 | | 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.005295 | | 2 1 1 1 | 13 54 1 2 | 13 110 | (+) 14619 | 0.006067 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.005696 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.007577 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.005991 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.007185 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.007099 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007393 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.006055 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.006813 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (+) 10940 | 0.005191 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.006132 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.005494 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.005344 | | 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | 0.005652 | | 1 1 2 1 | 12 28 1 2 | 74 84 | (-) 11196 | -0.008751 | | 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | -0.007393 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.005800 | | 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | -0.012159 | | 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | 0.017139 | | 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | -0.009985 | | 1 1 2 1 | 23 28 1 2 | 85 84 | (-) 11207 | -0.008129 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.013707 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | 0.015138 | | 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | -0.007598 | | 1 1 2 1 | 38 28 1 2 | 100 84 | (-) 11222 | -0.006446 | | 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | -0.007746 | | 1 1 2 1 | 56 29 1 2 | 118 85 | (-) 11374 | -0.005558 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | -0.006141 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | 0.008604 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.006364 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.008275 | | 1 1 2 1 | 10 30 1 2 | 72 86 | (+) 11462 | 0.005341 | | 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | -0.006948 | | 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.007273 | | 1 1 2 1 | 50 33 1 2 | 112 89 | (-) 11904 | 0.005641 | | 1 1 2 1 | 52 33 1 2 | 114 89 | (-) 11906 | 0.006076 | | 1 1 2 1 | 49 42 1 2 | 111 98 | (+) 13109 | -0.008188 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.010742 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.013343 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.025207 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.009705 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.023918 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.005824 | | 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | 0.006929 | | 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | 0.005528 | | 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.006522 | | 4 1 3 1 | 5 38 1 2 | 123 94 | (+) 12585 | 0.005221 | | 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | 0.014162 | | 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | 0.005493 | | 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | -0.006221 | | 1 2 2 2 | 15 17 1 1 | 77 129 | (-) 17229 | -0.005430 | | 4 2 3 2 | 1 5 1 1 | 119 117 | (-) 15663 | -0.007515 | | 2 3 1 3 | 31 24 1 1 | 31 167 | (-) 22275 | -0.005430 | | 1 3 2 3 | 23 21 1 1 | 85 164 | (-) 21927 | 0.007515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.005093 ******************************************************************************* -------------------------- 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 0.2254356968 6.1344173589 2 0.3017870121 8.2120423367 3 0.3048038081 8.2941335300 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.060990543820523 @@ 3 2 -106.984639228440997 @@ 3 3 -106.981622432503855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9846 % Double Excitation Contribution : 5.0154 % ||T1||/||T2|| : 4.3518 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 | | 0.836804 | | 1 3 | 2 1 | 80 | | 0.419506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.046621 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.058795 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.056191 | | 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.050722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.194920 Printed all double excitations greater than 0.044790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1552 % Double Excitation Contribution : 4.8448 % ||T1||/||T2|| : 4.4318 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 | | 0.763575 | | 3 1 | 2 2 | 33 | | -0.509295 | | 3 1 | 3 2 | 34 | | 0.256223 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.044454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.044022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1041 % Double Excitation Contribution : 4.8959 % ||T1||/||T2|| : 4.4074 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 | | 0.247327 | | 1 3 | 3 1 | 81 | | 0.796771 | | 1 3 | 4 1 | 82 | | 0.309526 | | 1 3 | 7 1 | 85 | | 0.301955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | 0.051720 | | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.044372 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.056568 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.052397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044253 ******************************************************************************* -------------------------- 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 0.2231023924 6.0709249189 2 0.2993301474 8.1451876458 3 0.3010325786 8.1915131573 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.063323848129841 @@ 3 2 -106.987096093196698 @@ 3 3 -106.985393661923595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3316 % Double Excitation Contribution (+/-): 0.4290 % / 1.2395 % ||T1||/||T2|| : 7.6770 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 | | 0.836689 | | 1 3 | 2 1 | 80 | | 0.431730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.028719 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.027792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3957 % Double Excitation Contribution (+/-): 0.4204 % / 1.1839 % ||T1||/||T2|| : 7.8315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 81 | | -0.252642 | | 3 1 | 1 2 | 32 | | 0.716448 | | 3 1 | 2 2 | 33 | | -0.496111 | | 3 1 | 3 2 | 34 | | 0.257835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005413 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007269 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.005634 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.006183 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009986 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005135 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | -0.005727 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.008521 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008881 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010862 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.019923 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.007810 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018604 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.016834 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.007404 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007208 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005872 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.007093 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007991 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010345 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.014861 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.019753 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.007686 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015086 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018680 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.014143 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.016886 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.006288 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.007410 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.005840 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007264 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005452 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005869 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005315 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.007103 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.006243 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.010871 | | 3 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.005337 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.014126 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.010281 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011400 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013930 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007449 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.006174 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007864 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013581 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.006106 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.013116 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | 0.010714 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.005437 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.007107 | | 3 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.005505 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006703 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.005174 | | 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.005681 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.005134 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.008084 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006598 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.005379 | | 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005396 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.006163 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.010160 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.009033 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.006572 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.015116 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.006957 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.020722 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.013358 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008145 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.016396 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.019574 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.010358 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.005469 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | -0.006831 | | 1 1 3 1 | 19 42 1 1 | 97 42 | (-) 5591 | -0.005876 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.006991 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.007263 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.008831 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.013188 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.006067 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.010531 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.013154 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | -0.008743 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | 0.010662 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.005457 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.005462 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.006883 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.006481 | | 1 1 3 1 | 23 44 1 1 | 101 44 | (-) 5863 | -0.005549 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.006225 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.006483 | | 1 1 3 1 | 54 44 1 1 | 132 44 | (+) 5894 | 0.005155 | | 1 1 3 1 | 54 44 1 1 | 132 44 | (-) 5894 | -0.005653 | | 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | 0.005174 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.007064 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.006409 | | 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.006338 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.008673 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.008183 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.015437 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.013935 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.006370 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.005826 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005332 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005260 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.005321 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.006811 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.011564 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.005362 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.010906 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | 0.008659 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007736 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.009446 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.017136 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.006772 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.005581 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005229 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.005235 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.005855 | | 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.005238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.005066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3788 % Double Excitation Contribution (+/-): 0.4132 % / 1.2080 % ||T1||/||T2|| : 7.7900 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 | | 0.263545 | | 1 3 | 3 1 | 81 | | 0.741816 | | 1 3 | 4 1 | 82 | | 0.308913 | | 1 3 | 7 1 | 85 | | 0.319637 | | 3 1 | 1 2 | 32 | | 0.262843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.007314 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.006831 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006166 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.005274 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.007536 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.005795 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.007052 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006194 | | 3 1 1 1 | 7 6 1 2 | 7 62 | (-) 8181 | 0.005503 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007393 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.006813 | | 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.006132 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.009680 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.008979 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.008154 | | 3 1 1 1 | 7 49 1 2 | 7 105 | (-) 13943 | 0.008952 | | 3 1 1 1 | 13 49 2 2 | 44 105 | (-) 13980 | -0.008751 | | 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | -0.007393 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.005800 | | 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | -0.012159 | | 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | 0.017139 | | 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | -0.009985 | | 3 1 1 1 | 24 49 2 2 | 55 105 | (-) 13991 | -0.008129 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.013707 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | 0.015138 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.005824 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | -0.023717 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.010490 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007493 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.009153 | | 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | 0.009830 | | 3 1 1 1 | 11 50 1 2 | 11 106 | (-) 14081 | -0.007945 | | 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | 0.008604 | | 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.008275 | | 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | -0.006948 | | 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | -0.005972 | | 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | 0.009768 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.009961 | | 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | -0.008895 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.006152 | | 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | 0.009050 | | 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.009152 | | 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.010035 | | 4 1 2 1 | 7 38 1 2 | 69 94 | (-) 12531 | -0.005430 | | 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | -0.007598 | | 4 1 2 1 | 8 49 1 2 | 70 105 | (-) 14006 | -0.006446 | | 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.007273 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.005696 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.007577 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.005991 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.007185 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.005271 | | 1 1 3 1 | 45 35 1 2 | 123 91 | (-) 12183 | 0.007515 | | 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | 0.006007 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | 0.005096 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.005731 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.005494 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.005344 | | 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | 0.005652 | | 1 1 3 1 | 47 48 1 2 | 125 104 | (-) 13927 | 0.007238 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.005924 | | 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | 0.009966 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.005877 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.009039 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.010794 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.020769 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.007486 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.018782 | | 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | -0.018706 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.007850 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.005533 | | 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.006823 | | 1 1 3 1 | 35 49 1 2 | 113 105 | (-) 14049 | 0.007529 | | 1 1 3 1 | 36 49 1 2 | 114 105 | (-) 14050 | -0.006306 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.010742 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.013343 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.025207 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.009705 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.023918 | | 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | -0.007746 | | 1 1 3 1 | 10 50 1 2 | 88 106 | (-) 14158 | -0.005558 | | 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | 0.006929 | | 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | 0.005528 | | 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.006522 | | 1 1 3 1 | 4 54 1 2 | 82 110 | (-) 14688 | 0.005641 | | 1 1 3 1 | 6 54 1 2 | 84 110 | (-) 14690 | 0.006076 | | 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | 0.008531 | | 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.007645 | | 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.008562 | | 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | -0.010338 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.011096 | | 1 2 3 2 | 15 3 1 1 | 93 115 | (+) 15369 | 0.005221 | | 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | 0.014162 | | 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | 0.005493 | | 1 2 3 2 | 41 5 1 1 | 119 117 | (+) 15663 | 0.007241 | | 1 2 3 2 | 3 7 1 1 | 81 119 | (+) 15893 | -0.008188 | | 1 2 3 2 | 43 8 1 1 | 121 120 | (+) 16067 | -0.006780 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | 0.012323 | | 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.005295 | | 1 2 3 2 | 39 18 1 1 | 117 130 | (+) 17403 | 0.006067 | | 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | -0.006221 | | 1 2 3 2 | 11 26 1 1 | 89 138 | (-) 18447 | 0.007515 | | 3 3 1 3 | 16 7 2 1 | 47 150 | (-) 20013 | 0.005430 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.005658 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.005109 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.006280 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.007099 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.006055 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.015343 | | 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.006364 | | 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | -0.005358 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.006210 | | 4 1 1 2 | 13 52 2 1 | 29 114 | (+) 33967 | 0.006155 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.007613 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.017176 | | 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | 0.006141 | | 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | 0.005364 | | 3 1 2 2 | 11 49 1 1 | 43 111 | (+) 33699 | -0.005385 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.009261 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.006296 | | 2 1 3 2 | 20 40 1 1 | 83 102 | (+) 32893 | -0.005191 | | 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | -0.015448 | | 2 1 3 2 | 23 40 1 1 | 86 102 | (+) 32896 | -0.005341 | | 2 1 3 2 | 26 40 1 1 | 89 102 | (+) 32899 | -0.006517 | | 2 1 3 2 | 6 53 1 1 | 69 115 | (+) 34101 | -0.005273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.005093 ******************************************************************************* -------------------------- 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 0.2836831527 7.7194112616 2 0.2849064898 7.7526999571 3 0.3583256934 9.7505381160 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.002743087884596 @@ 4 2 -107.001519750799645 @@ 4 3 -106.928100547147992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9223 % Double Excitation Contribution : 5.0777 % ||T1||/||T2|| : 4.3237 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 | | 0.547491 | | 2 3 | 2 1 | 65 | | -0.353815 | | 3 2 | 1 1 | 33 | | 0.547451 | | 3 2 | 2 1 | 34 | | -0.353791 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.011179 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011130 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011131 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011180 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.010974 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022757 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.011533 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.009302 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012521 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.014863 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.025063 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.011108 | | 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | 0.009053 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014018 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012351 | | 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.010730 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014660 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013097 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017982 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.021453 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.038721 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.015549 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.036336 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.033817 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.016019 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011259 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014275 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013701 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.011855 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.023833 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020453 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.010784 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.009823 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011304 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.013166 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020790 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.009720 | | 3 1 2 1 | 12 9 1 2 | 44 65 | 24016 | -0.009026 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012283 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.010405 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.013282 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011213 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.018951 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.024941 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016465 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009920 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020041 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015609 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018202 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.031817 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.012765 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.028850 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.026159 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.012196 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.010968 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010357 | | 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | 0.009502 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.009057 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.013213 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.015842 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012362 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013041 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015258 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.019296 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015402 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.013283 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.011214 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.018952 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.024943 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017983 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.021455 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.038723 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.015550 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.036339 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.033819 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.016020 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011260 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014276 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013702 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.011856 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.009058 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.013213 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.015843 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.012363 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013042 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015259 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.014864 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.025064 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.011108 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.023834 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.020454 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.010785 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.009824 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.016467 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009921 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020042 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022759 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.011533 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.009303 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011305 | | 3 2 2 2 | 17 10 1 1 | 49 122 | 29379 | -0.009027 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012283 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010406 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.010975 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014661 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013098 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015610 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.018203 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.031820 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.012766 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.028852 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.026161 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.012197 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010969 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010358 | | 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | 0.009503 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.013166 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.020791 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.009720 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019297 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.015402 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012521 | | 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | 0.009053 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014019 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.012352 | | 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.010730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.009014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1352 % Double Excitation Contribution : 4.8648 % ||T1||/||T2|| : 4.4222 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 | | -0.549798 | | 2 3 | 2 1 | 65 | | 0.352798 | | 3 2 | 1 1 | 33 | | 0.549853 | | 3 2 | 2 1 | 34 | | -0.352833 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.011247 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011247 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.011246 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.011246 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.010995 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009015 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022867 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.011587 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.009259 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.009166 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.012752 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.023785 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.010485 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011551 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011467 | | 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.010358 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014707 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.008903 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013150 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015447 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.019860 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.037936 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.015086 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.036158 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.033850 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.015971 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011248 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014253 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013719 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.011851 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.023375 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.020251 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.010624 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.009699 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010991 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.012752 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020422 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.009477 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011551 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.010126 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.013336 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011260 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.019033 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.025061 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016540 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009974 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020142 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015447 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018036 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.031712 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.012713 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.028916 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.026310 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.012237 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.011027 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010425 | | 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | 0.009574 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.009030 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.013188 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.015815 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012351 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013027 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015239 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.019156 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.015407 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.013335 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011259 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.019031 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.025058 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.015445 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.019858 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037933 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.015084 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.036155 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.033847 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.015970 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011247 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014252 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013717 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.011849 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.009029 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.013186 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.015814 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012350 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013025 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015237 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.012751 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023783 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.010484 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.023373 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.020249 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.010623 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.009698 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.016539 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009973 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020140 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022864 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011586 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.009258 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010990 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011550 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.010125 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.010994 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009014 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014706 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.008902 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013148 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.015445 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.018033 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031708 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.012711 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028913 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.026307 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.012236 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011026 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.010424 | | 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | -0.009573 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.012751 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020420 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.009476 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.019154 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.015406 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.009165 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011550 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011466 | | 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | -0.010357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.195075 Printed all double excitations greater than 0.008822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1028 % Double Excitation Contribution : 4.8972 % ||T1||/||T2|| : 4.4068 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 | | 0.397417 | | 2 3 | 2 1 | 65 | | 0.528936 | | 3 2 | 1 1 | 33 | | 0.397762 | | 3 2 | 2 1 | 34 | | 0.529400 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.010792 | | 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.010775 | | 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.010765 | | 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.010782 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.016107 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.010582 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.014163 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | -0.012738 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014744 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.021539 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.036863 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.015551 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.012016 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.012101 | | 4 1 1 1 | 7 11 1 2 | 7 67 | 24167 | -0.009493 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.009830 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.010855 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.009682 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012954 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.013082 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027898 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.009641 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.025908 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.026130 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.011200 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.009796 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010774 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.035152 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.032441 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015669 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.010989 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.013959 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013205 | | 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.011565 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011736 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.018622 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.029988 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.013028 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.010007 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.009085 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012721 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.018477 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.010206 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009172 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.014606 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.011100 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.009894 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.022571 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.020033 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.020649 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.012920 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.010873 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.018554 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.024163 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.016456 | | 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | 0.009248 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.019650 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.022370 | | 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | 0.011385 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027902 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.024942 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012043 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.010791 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009972 | | 2 1 3 1 | 12 7 1 2 | 75 63 | 23859 | 0.009296 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.009077 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012709 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.018460 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012945 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.013068 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027874 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.009632 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.025884 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.026107 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.011190 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.009787 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010764 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.012909 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.010863 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.018537 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.024141 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016441 | | 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | 0.009239 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.019633 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.022350 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.021523 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.036830 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.015538 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.035121 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.032412 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015655 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.010979 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.013947 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013193 | | 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.011555 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.010197 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009164 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.014593 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.016092 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.010573 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.014150 | | 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | 0.011374 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011725 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.009822 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.009999 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.010845 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.009674 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.011090 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.009885 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.022551 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.020015 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.020631 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | -0.012727 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.018605 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029961 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.013016 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027878 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.024920 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012033 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.010781 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009963 | | 2 2 3 2 | 17 8 1 1 | 80 120 | 29222 | 0.009288 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014729 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.012006 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.012091 | | 2 2 3 2 | 11 12 1 1 | 74 124 | 29592 | -0.009485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.008852 ******************************************************************************* -------------------------- 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 0.2810773561 7.6485039304 2 0.2845768932 7.7437311785 3 0.3577970526 9.7361530667 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.005348884440323 @@ 4 2 -107.001849347356952 @@ 4 3 -106.928629188001310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4125 % Double Excitation Contribution (+/-): 0.3815 % / 1.2060 % ||T1||/||T2|| : 7.8736 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 | | 0.547477 | | 2 3 | 2 1 | 65 | | -0.363219 | | 2 3 | 3 1 | 66 | | 0.204215 | | 3 2 | 1 1 | 33 | | 0.547478 | | 3 2 | 2 1 | 34 | | -0.363220 | | 3 2 | 3 1 | 35 | | 0.204215 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005536 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005590 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005590 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005536 | | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.005484 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009435 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011429 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.005791 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.006391 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012111 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.005279 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006203 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006358 | | 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | -0.005921 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.005389 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007334 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.006557 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007599 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009782 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.018778 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.007472 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.018004 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016885 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.007967 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005621 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007131 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006848 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005945 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012012 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010484 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.005465 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005265 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006071 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009769 | | 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | -0.005157 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.005646 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.006702 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.005647 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008099 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.009543 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010505 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012529 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.006980 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008289 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008224 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010060 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006090 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.007955 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011196 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015216 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.006020 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.011479 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014228 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010665 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013045 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.006043 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005464 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005173 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.005658 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.006880 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006720 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008219 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005456 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.006414 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005481 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006751 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006537 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007898 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007520 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009643 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.006260 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007879 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.005646 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.006702 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.005647 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008099 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.009543 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.010505 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012529 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007599 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009782 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.018778 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.007472 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018004 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.016885 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.007967 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005621 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007131 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006848 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.005945 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.005658 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.006880 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006720 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008219 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.005456 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.006414 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005481 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006751 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006537 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007898 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.006391 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012111 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.005279 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012012 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.010484 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.005465 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.006980 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008289 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008224 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010060 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009435 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011428 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.005791 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.011196 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006071 | | 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | -0.005157 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010664 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.006260 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | 0.005484 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005389 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007334 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.006557 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006090 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.007955 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015216 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.006020 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014228 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013045 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.006043 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005464 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005173 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005265 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009769 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009643 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007879 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006203 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006358 | | 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | -0.005921 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.011479 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.005040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3462 % Double Excitation Contribution (+/-): 0.3923 % / 1.2615 % ||T1||/||T2|| : 7.7115 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 | | -0.558299 | | 2 3 | 2 1 | 65 | | 0.358703 | | 3 2 | 1 1 | 33 | | 0.558298 | | 3 2 | 2 1 | 34 | | -0.358705 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005670 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005670 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005670 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.005670 | | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.005601 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009582 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011615 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.005884 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006220 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007366 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012570 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.005526 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006867 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006220 | | 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | -0.005543 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.005497 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007475 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.006676 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009074 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010831 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019644 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.007883 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.018507 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017265 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008168 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005750 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007294 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006998 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.006071 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012043 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010394 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.005452 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005394 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006246 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009789 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.005744 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.006815 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.005742 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008233 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.009696 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010680 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012741 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007077 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008411 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008357 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010232 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006318 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008235 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011749 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015635 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.006180 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.011989 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014503 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011024 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013261 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.006145 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005540 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005255 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.005571 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.006768 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006598 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008074 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005361 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.006305 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005380 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006636 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006415 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007757 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007744 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009543 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.006279 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007709 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.005744 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.006815 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.005742 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.008233 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.009696 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.010680 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.012742 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.009073 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.010831 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019644 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.007883 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018507 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017265 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.008168 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005750 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007294 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006999 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | 0.006071 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.005571 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.006768 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.006598 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.008074 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.005361 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.006305 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005380 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006636 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006415 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007757 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.007366 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012570 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.005526 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012043 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010394 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.005452 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.007077 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008411 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008357 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010232 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009582 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011615 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.005884 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011749 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006246 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.011024 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.006279 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005601 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.005497 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007475 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.006676 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.006318 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.008235 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015635 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.006180 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014504 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.013261 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.006145 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.005540 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.005255 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.005394 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009789 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009543 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007709 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006220 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006867 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006220 | | 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | 0.005542 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011989 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.005144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3220 % Double Excitation Contribution (+/-): 0.4345 % / 1.2435 % ||T1||/||T2|| : 7.6548 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 | | 0.416318 | | 2 3 | 2 1 | 65 | | 0.527633 | | 3 2 | 1 1 | 33 | | 0.415847 | | 3 2 | 2 1 | 34 | | 0.526950 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | (-) 225 | 0.005342 | | 1 2 3 1 | 49 2 1 1 | 127 2 | (-) 261 | -0.005374 | | 3 1 1 2 | 2 9 1 1 | 2 71 | (-) 9382 | 0.005382 | | 3 1 1 2 | 2 45 1 1 | 2 107 | (-) 14206 | 0.005349 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.006914 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008407 | | 4 1 1 1 | 15 6 1 2 | 15 62 | (-) 23705 | 0.005276 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.007054 | | 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | 0.006346 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008580 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009004 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.018156 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007085 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.005907 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.005963 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005670 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005772 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.008214 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014716 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.005571 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.013677 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.013625 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.005907 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005624 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017319 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.016153 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007724 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.005445 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.006920 | | 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006561 | | 3 1 2 1 | 12 7 1 2 | 44 63 | (-) 23828 | -0.005761 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.007449 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007141 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.011802 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014724 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.005714 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.005812 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.006636 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.008238 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.009627 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.005341 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.006269 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.007620 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011029 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.006874 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010910 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011955 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.005269 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.009149 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.010634 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009075 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010753 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.005437 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.006470 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.005461 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007727 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009291 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.010037 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.012070 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.006876 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008226 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007973 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.009809 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.009189 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.011165 | | 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | -0.005681 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011004 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013696 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.010160 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.012438 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.005918 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.005335 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.005818 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.006643 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.008247 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009638 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005779 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.008222 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.014732 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.005576 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.013691 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013641 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.005914 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005631 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.005444 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.006478 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.005468 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007737 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009303 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.010051 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.012086 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.006885 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008236 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007984 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.009822 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.009202 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.011180 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009017 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.018179 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007095 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017343 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.016175 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007734 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.005453 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.006929 | | 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006570 | | 4 2 1 2 | 1 9 2 1 | 17 121 | (-) 29253 | -0.005769 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.005347 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006276 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007628 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006922 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008416 | | 3 2 2 2 | 19 7 1 1 | 51 119 | (-) 29099 | 0.005283 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.007063 | | 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | -0.005689 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011042 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007459 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010920 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011819 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.005275 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009085 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.010174 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.005676 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.006882 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011969 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.010645 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010765 | | 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | 0.006355 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007150 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014743 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.005721 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013715 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.012454 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.005926 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.005342 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008588 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.005914 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.005971 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.009159 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.005181 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 : -107.2864262405711600 Iter. 1: Coupled cluster CC3 energy : -107.2981024512868231 Iter. 2: Coupled cluster CC3 energy : -107.2973644601738528 Iter. 3: Coupled cluster CC3 energy : -107.2974873845752768 Iter. 4: Coupled cluster CC3 energy : -107.2975869232700461 Iter. 5: Coupled cluster CC3 energy : -107.2976026869884123 Iter. 6: Coupled cluster CC3 energy : -107.2975912784155810 Iter. 7: Coupled cluster CC3 energy : -107.2975916616658907 Iter. 8: Coupled cluster CC3 energy : -107.2975930593773484 Iter. 9: Coupled cluster CC3 energy : -107.2975927303512123 Iter. 10: Coupled cluster CC3 energy : -107.2975928393955627 Iter. 11: Coupled cluster CC3 energy : -107.2975928802579944 Iter. 12: Coupled cluster CC3 energy : -107.2975928436739963 Iter. 13: Coupled cluster CC3 energy : -107.2975928416783660 CC3 energy converged to within 0.10D-07 is -107.297592841678 Final 2-norm of the CC vector function: 2.44671714D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9824892127 Total RSTAR energy: -107.2864262406 Total CC3 energy: -107.2975928417 +--------------------------------------------+ ! 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= 0.297757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2378631172 6.4725846703 2 0.2810372825 7.6474134706 3 0.2910021392 7.9185710148 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.059729724523365 @@ 1 2 -107.016555559207774 @@ 1 3 -107.006590702512213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0018 % Double Excitation Contribution : 9.9982 % ||T1||/||T2|| : 3.0003 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 | | 0.816426 | | 1 1 | 2 2 | 58 | | 0.412980 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.069043 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.086559 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.065465 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.086559 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.065465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.189739 Printed all double excitations greater than 0.063240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8491 % Double Excitation Contribution : 9.1509 % ||T1||/||T2|| : 3.1509 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 | | -0.534870 | | 2 2 | 2 1 | 114 | | 0.348530 | | 3 3 | 1 1 | 144 | | 0.534870 | | 3 3 | 2 1 | 145 | | -0.348530 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.069323 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.069323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9081 Printed all single excitations greater than 0.190630 Printed all double excitations greater than 0.060501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1603 % Double Excitation Contribution : 10.8397 % ||T1||/||T2|| : 2.8680 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 | | 0.566237 | | 2 2 | 2 1 | 114 | | -0.320083 | | 3 3 | 1 1 | 144 | | 0.566237 | | 3 3 | 2 1 | 145 | | -0.320083 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.071488 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.071488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.188849 Printed all double excitations greater than 0.065847 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= 0.291002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237892 6.473378 2 0.281053 7.647845 3 0.291043 7.919676 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.006550090542873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0373 % Double Excitation Contribution : 9.9627 % ||T1||/||T2|| : 3.0062 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 | | 0.816589 | | 1 1 | 2 2 | 58 | | 0.413053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.068947 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.086311 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.065370 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.086311 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.065370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.189776 Printed all double excitations greater than 0.063128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8735 % Double Excitation Contribution : 9.1265 % ||T1||/||T2|| : 3.1555 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 | | -0.534972 | | 2 2 | 2 1 | 114 | | 0.348546 | | 3 3 | 1 1 | 144 | | 0.534972 | | 3 3 | 2 1 | 145 | | -0.348546 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.069194 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.069194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9083 Printed all single excitations greater than 0.190655 Printed all double excitations greater than 0.060420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2003 % Double Excitation Contribution : 10.7997 % ||T1||/||T2|| : 2.8739 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 | | 0.566371 | | 2 2 | 2 1 | 114 | | -0.320141 | | 3 3 | 1 1 | 144 | | 0.566371 | | 3 3 | 2 1 | 145 | | -0.320141 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.071331 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.071331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.188892 Printed all double excitations greater than 0.065726 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= 0.281053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237938 6.474612 2 0.281075 7.648441 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.016517807345053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0886 % Double Excitation Contribution : 9.9114 % ||T1||/||T2|| : 3.0149 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 | | 0.816829 | | 1 1 | 2 2 | 58 | | 0.413159 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.068813 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.085948 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.065229 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.085948 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.065229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.189830 Printed all double excitations greater than 0.062965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9090 % Double Excitation Contribution : 9.0910 % ||T1||/||T2|| : 3.1623 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 | | -0.535105 | | 2 2 | 2 1 | 114 | | 0.348584 | | 3 3 | 1 1 | 144 | | 0.535105 | | 3 3 | 2 1 | 145 | | -0.348584 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.069003 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.069003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9084 Printed all single excitations greater than 0.190692 Printed all double excitations greater than 0.060302 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238132 6.479889 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238132 6.479888 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.059461313781185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2989 % Double Excitation Contribution : 9.7011 % ||T1||/||T2|| : 3.0509 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 | | 0.817617 | | 1 1 | 2 2 | 58 | | 0.413665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.068255 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.084426 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.064622 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.084426 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.064622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.190052 Printed all double excitations greater than 0.062293 -------------------------- 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= 0.281079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2353764671 6.4049194809 2 0.2755407870 7.4978462193 3 0.2793532217 7.6015878473 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.062216374554211 @@ 1 2 -107.022052054726728 @@ 1 3 -107.018239619929759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2374 % Double Excitation Contribution (+/-): 1.3388 % / 2.4238 % ||T1||/||T2|| : 5.0574 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 | | 0.828826 | | 1 1 | 2 2 | 58 | | 0.430780 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.040483 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.043473 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.040483 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.043473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9364 % Double Excitation Contribution (+/-): 1.3003 % / 1.7633 % ||T1||/||T2|| : 5.6251 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 | | 0.530104 | | 2 2 | 2 1 | 114 | | -0.363409 | | 2 2 | 3 1 | 115 | | 0.214888 | | 3 3 | 1 1 | 144 | | 0.530104 | | 3 3 | 2 1 | 145 | | -0.363409 | | 3 3 | 3 1 | 146 | | 0.214888 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008149 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.010807 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.008369 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.007155 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.011599 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.011985 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.007687 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008215 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009421 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010203 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.014163 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.014834 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.010023 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.010461 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016470 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.018052 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010711 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011774 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010059 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011004 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.008056 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008540 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010860 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.012588 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007404 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008505 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011403 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013181 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008221 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009310 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008149 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.010807 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.008369 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007155 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.011599 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.011985 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.007687 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.008215 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009421 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010203 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.014163 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.014834 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.010023 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.010461 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016470 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018052 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010711 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011774 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010059 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011004 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.008056 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008540 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010860 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.012588 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007404 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008505 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011403 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013181 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008221 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009310 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007894 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024934 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009219 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022857 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019381 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009180 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007513 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013717 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015012 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012167 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.026721 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.024200 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007251 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.028956 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.022359 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.012520 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.008154 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018612 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019218 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.013418 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.015514 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007209 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.024200 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007251 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020840 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020837 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.012176 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.010515 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013107 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012578 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.008097 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.009487 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.028956 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.022359 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020837 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012176 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.015773 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007593 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007422 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.012520 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.008154 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.010515 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007593 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018612 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019218 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013107 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012578 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007422 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.013418 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.015514 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.008097 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.009487 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.007209 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.007894 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024934 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.009219 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022857 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.019381 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.009180 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007513 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013717 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015012 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.012167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.007001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7866 % Double Excitation Contribution (+/-): 0.8399 % / 2.3734 % ||T1||/||T2|| : 5.4882 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 | | 0.544480 | | 2 2 | 2 1 | 114 | | -0.361446 | | 3 3 | 1 1 | 144 | | -0.544480 | | 3 3 | 2 1 | 145 | | 0.361446 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008539 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008433 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.008904 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.011685 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.012542 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.007383 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008447 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009733 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010455 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.014222 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.015534 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.009606 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.010772 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016725 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.018773 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010415 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011960 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010126 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011463 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007783 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008719 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011056 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013041 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007237 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008586 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011564 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013657 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007998 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009407 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008539 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.008433 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.008904 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.011685 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.012542 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.007383 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.008447 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.009733 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.010455 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.014222 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.015534 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.009606 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.010772 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.016725 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.018773 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.010415 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.011960 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010126 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011463 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.007783 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.008719 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011056 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.013041 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007237 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008586 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011564 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013657 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007998 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009407 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008430 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026261 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009676 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023785 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020064 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009508 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007768 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014203 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015264 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012253 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.028815 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.007341 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.026048 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.021955 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.031753 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.007937 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.013768 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.017909 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021503 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.013766 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.016161 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007829 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.007341 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.026048 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.022096 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011690 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.022280 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.011189 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011545 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.014651 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.007995 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.009599 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.021955 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.031753 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.011690 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.022280 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.016166 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008006 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007782 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.007937 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013768 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.011189 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008006 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017909 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021503 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011545 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.014651 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007782 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.013766 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.016161 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.007995 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.009599 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.007829 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.008430 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.026261 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.009676 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023785 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.020064 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.009508 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007768 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014203 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015264 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.012253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.007170 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= 0.279353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235384 6.405137 2 0.275540 7.497838 3 0.279361 7.601808 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.018231535684080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2412 % Double Excitation Contribution (+/-): 1.3372 % / 2.4216 % ||T1||/||T2|| : 5.0601 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 | | 0.828849 | | 1 1 | 2 2 | 58 | | 0.430772 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.040454 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.043443 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.040454 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.043443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196205 Printed all double excitations greater than 0.038775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9387 % Double Excitation Contribution (+/-): 1.2989 % / 1.7623 % ||T1||/||T2|| : 5.6273 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 | | 0.530122 | | 2 2 | 2 1 | 114 | | -0.363401 | | 2 2 | 3 1 | 115 | | 0.214900 | | 3 3 | 1 1 | 144 | | 0.530122 | | 3 3 | 2 1 | 145 | | -0.363401 | | 3 3 | 3 1 | 146 | | 0.214900 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008148 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.010799 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.008363 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.007151 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.011591 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.011976 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.007682 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008210 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009416 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010198 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.014156 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.014826 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.010018 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.010456 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016465 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.018045 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010707 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011770 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010056 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011001 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.008053 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008537 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010858 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.012586 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007401 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008503 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011402 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013180 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008219 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009308 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008148 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.010799 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.008363 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007151 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.011591 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.011976 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.007682 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.008210 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009416 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010198 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.014156 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.014826 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.010018 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.010456 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016465 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018045 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010707 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011770 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010056 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011001 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.008053 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008537 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010858 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.012586 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007401 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008503 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011402 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013180 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008219 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009308 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007888 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024920 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009215 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022850 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019378 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009180 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007515 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013707 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015008 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012165 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.026701 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.024182 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007247 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.028938 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.022345 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.012511 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.008151 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018602 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019213 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.013414 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.015511 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007208 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.024182 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007247 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020823 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020824 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.012168 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.010508 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013100 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012574 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.008094 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.009485 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.028938 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.022345 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020824 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012168 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.015767 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007588 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007419 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.012511 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.008151 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.010508 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007588 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018602 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019213 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013100 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012574 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007419 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.013414 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.015511 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.008094 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.009485 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.007208 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.007888 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024920 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.009215 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022850 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.019378 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.009180 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007515 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013707 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015008 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.012165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.006999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7893 % Double Excitation Contribution (+/-): 0.8392 % / 2.3715 % ||T1||/||T2|| : 5.4905 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 | | 0.544511 | | 2 2 | 2 1 | 114 | | -0.361424 | | 3 3 | 1 1 | 144 | | -0.544511 | | 3 3 | 2 1 | 145 | | 0.361424 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008538 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008424 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.008896 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.011677 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.012533 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.007378 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008440 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009727 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010449 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.014216 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.015526 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.009601 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.010766 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016719 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.018768 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010410 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011955 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010124 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011460 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007780 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008716 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011053 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013038 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007234 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008583 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011563 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013656 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007996 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009404 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008538 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.008424 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.008896 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.011677 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.012533 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.007378 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.008440 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.009727 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.010449 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.014216 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.015526 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.009601 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.010766 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.016719 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.018768 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.010410 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.011955 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010124 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011460 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.007780 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.008716 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011053 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.013038 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007234 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008583 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011563 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013656 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007996 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009404 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008429 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026247 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009671 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023780 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020062 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009507 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007768 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014194 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015257 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012250 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.028791 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.007335 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.026027 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.021940 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.031736 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.007931 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.013760 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.017901 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021497 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.013762 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.016160 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007827 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.007335 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.026027 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.022078 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011679 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.022267 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.011182 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011538 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.014646 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.007991 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.009596 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.021940 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.031736 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.011679 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.022267 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.016163 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008002 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007781 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.007931 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013760 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.011182 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008002 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017901 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021497 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011538 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.014646 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007781 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.013762 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.016160 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.007991 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.009596 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.007827 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.008429 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.026247 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.009671 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023780 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.020062 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.009507 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007768 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014194 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015257 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.012250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.007167 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= 0.275540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235405 6.405686 2 0.275549 7.498078 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.022043523022191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2499 % Double Excitation Contribution (+/-): 1.3335 % / 2.4166 % ||T1||/||T2|| : 5.0662 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 | | 0.828888 | | 1 1 | 2 2 | 58 | | 0.430778 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.040382 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.043372 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.040382 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.043372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.038730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9442 % Double Excitation Contribution (+/-): 1.2960 % / 1.7598 % ||T1||/||T2|| : 5.6324 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 | | 0.530153 | | 2 2 | 2 1 | 114 | | -0.363390 | | 2 2 | 3 1 | 115 | | 0.214903 | | 3 3 | 1 1 | 144 | | 0.530153 | | 3 3 | 2 1 | 145 | | -0.363390 | | 3 3 | 3 1 | 146 | | 0.214903 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008146 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.010778 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.008350 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.007139 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.011571 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.011958 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.007670 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008198 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009401 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010183 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.014139 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.014810 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.010008 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.010445 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016449 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.018030 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010697 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011761 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010049 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.010994 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.008048 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008531 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010852 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.012580 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007397 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008499 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011398 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013176 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008217 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009305 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008146 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.010778 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.008350 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007139 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.011571 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.011958 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.007670 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.008198 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009401 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010183 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.014139 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.014810 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.010008 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.010445 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016449 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018030 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010697 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011761 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010049 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010994 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.008048 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008531 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010852 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.012580 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007397 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008499 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011398 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013176 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008217 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009305 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007878 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024889 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009204 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022837 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019372 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.009177 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007514 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013692 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.014998 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012161 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.026644 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.024136 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007235 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.028895 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.022313 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.012492 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.008140 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018587 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019198 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.013409 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.015505 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007206 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.024136 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007235 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020788 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020796 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.012150 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.010494 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013090 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012565 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.008091 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.009481 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.028895 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.022313 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020796 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012150 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.015754 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007581 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007415 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.012492 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.008140 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.010494 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007581 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018587 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019198 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013090 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012565 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007415 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.013409 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.015505 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.008091 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.009481 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.007206 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.007878 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024889 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.009204 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022837 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.019372 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.009177 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007514 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013692 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.014998 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.012161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.006992 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235527 6.409013 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235528 6.409053 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.062064461157632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3373 % Double Excitation Contribution (+/-): 1.2936 % / 2.3691 % ||T1||/||T2|| : 5.1286 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 | | 0.829045 | | 1 1 | 2 2 | 58 | | 0.430983 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.039610 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.042652 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.039610 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.042652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038276 ******************************************************************************* -------------------------- 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= 0.304804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2209835861 6.0132692656 2 0.2983137199 8.1175292476 3 0.3021043082 8.2206764020 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.076609255572791 @@ 2 2 -106.999279121767216 @@ 2 3 -106.995488533474756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9011 % Double Excitation Contribution : 10.0989 % ||T1||/||T2|| : 2.9836 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 | | 0.814055 | | 1 2 | 2 1 | 64 | | 0.409800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.096206 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076244 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.086848 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.065008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.189632 Printed all double excitations greater than 0.063558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6862 % Double Excitation Contribution : 9.3138 % ||T1||/||T2|| : 3.1204 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 | | 0.747736 | | 2 1 | 2 2 | 33 | | -0.502557 | | 2 1 | 3 2 | 34 | | 0.245207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.077855 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.076788 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.061461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.190459 Printed all double excitations greater than 0.061037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6106 % Double Excitation Contribution : 9.3894 % ||T1||/||T2|| : 3.1065 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 | | 0.233048 | | 1 2 | 2 1 | 64 | | -0.190393 | | 1 2 | 3 1 | 65 | | 0.781553 | | 1 2 | 4 1 | 66 | | 0.313974 | | 1 2 | 7 1 | 69 | | 0.294124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.079960 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.090299 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.070027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.190379 Printed all double excitations greater than 0.061284 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= 0.302104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220998 6.013651 2 0.298325 8.117827 3 0.302113 8.220922 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.995479512320188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9143 % Double Excitation Contribution : 10.0857 % ||T1||/||T2|| : 2.9858 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 | | 0.814115 | | 1 2 | 2 1 | 64 | | 0.409833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.096124 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076208 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.086764 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.189646 Printed all double excitations greater than 0.063516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6974 % Double Excitation Contribution : 9.3026 % ||T1||/||T2|| : 3.1225 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 | | 0.747805 | | 2 1 | 2 2 | 33 | | -0.502553 | | 2 1 | 3 2 | 34 | | 0.245205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.077784 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.076718 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.061431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.190470 Printed all double excitations greater than 0.061000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6216 % Double Excitation Contribution : 9.3784 % ||T1||/||T2|| : 3.1085 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 | | 0.233102 | | 1 2 | 2 1 | 64 | | -0.190403 | | 1 2 | 3 1 | 65 | | 0.781593 | | 1 2 | 4 1 | 66 | | 0.313979 | | 1 2 | 7 1 | 69 | | 0.294136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.079885 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.090224 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.069995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.190391 Printed all double excitations greater than 0.061248 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= 0.298325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221008 6.013928 2 0.298330 8.117981 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.999262516690592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9331 % Double Excitation Contribution : 10.0669 % ||T1||/||T2|| : 2.9889 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 | | 0.814203 | | 1 2 | 2 1 | 64 | | 0.409874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.096001 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.076160 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.086614 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.189666 Printed all double excitations greater than 0.063457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7128 % Double Excitation Contribution : 9.2872 % ||T1||/||T2|| : 3.1253 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 | | 0.747893 | | 2 1 | 2 2 | 33 | | -0.502551 | | 2 1 | 3 2 | 34 | | 0.245235 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.077669 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.076600 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.061395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.190487 Printed all double excitations greater than 0.060950 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221285 6.021462 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221284 6.021457 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.076308346323131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2841 % Double Excitation Contribution : 9.7159 % ||T1||/||T2|| : 3.0483 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 | | 0.815707 | | 1 2 | 2 1 | 64 | | 0.410634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.093717 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075228 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.083983 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.063865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.190036 Printed all double excitations greater than 0.062341 ******************************************************************************* -------------------------- 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= 0.301033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2196005006 5.9756335939 2 0.2967488867 8.0749479692 3 0.2990167087 8.1366585454 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.077992341102870 @@ 2 2 -107.000843955003717 @@ 2 3 -106.998576132986429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2939 % Double Excitation Contribution (+/-): 1.1038 % / 2.6024 % ||T1||/||T2|| : 5.0973 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 | | 0.832022 | | 1 2 | 2 1 | 64 | | 0.427348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.048338 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038590 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.040818 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.044294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196259 Printed all double excitations greater than 0.038503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6080 % Double Excitation Contribution (+/-): 1.0338 % / 2.3582 % ||T1||/||T2|| : 5.3368 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 | | 0.741643 | | 2 1 | 2 2 | 33 | | -0.511300 | | 2 1 | 3 2 | 34 | | 0.256911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037696 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5846 % Double Excitation Contribution (+/-): 1.0223 % / 2.3931 % ||T1||/||T2|| : 5.3178 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 | | 0.258137 | | 1 2 | 3 1 | 65 | | 0.761712 | | 1 2 | 4 1 | 66 | | 0.326350 | | 1 2 | 7 1 | 69 | | 0.321416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.038997 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.042461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036962 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= 0.299017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219613 5.975973 2 0.296758 8.075196 3 0.299025 8.136877 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.998568112599969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2981 % Double Excitation Contribution (+/-): 1.1024 % / 2.5995 % ||T1||/||T2|| : 5.1003 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 | | 0.832034 | | 1 2 | 2 1 | 64 | | 0.427368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.048304 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038573 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.040782 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.044257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196263 Printed all double excitations greater than 0.038481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6115 % Double Excitation Contribution (+/-): 1.0325 % / 2.3560 % ||T1||/||T2|| : 5.3396 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 | | 0.741673 | | 2 1 | 2 2 | 33 | | -0.511309 | | 2 1 | 3 2 | 34 | | 0.256905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037666 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.196582 Printed all double excitations greater than 0.036816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5881 % Double Excitation Contribution (+/-): 1.0211 % / 2.3908 % ||T1||/||T2|| : 5.3206 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 | | 0.258184 | | 1 2 | 3 1 | 65 | | 0.761755 | | 1 2 | 4 1 | 66 | | 0.326355 | | 1 2 | 7 1 | 69 | | 0.321421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.038969 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.042432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.196558 Printed all double excitations greater than 0.036943 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= 0.296758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219620 5.976172 2 0.296763 8.075332 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.000829839654315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3030 % Double Excitation Contribution (+/-): 1.1006 % / 2.5964 % ||T1||/||T2|| : 5.1038 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 | | 0.832063 | | 1 2 | 2 1 | 64 | | 0.427376 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.048263 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038558 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.040736 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.044213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.196268 Printed all double excitations greater than 0.038455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6155 % Double Excitation Contribution (+/-): 1.0311 % / 2.3534 % ||T1||/||T2|| : 5.3429 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 | | 0.741693 | | 2 1 | 2 2 | 33 | | -0.511320 | | 2 1 | 3 2 | 34 | | 0.256908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037631 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.196586 Printed all double excitations greater than 0.036794 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219844 5.982271 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219847 5.982342 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.077745795770738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4549 % Double Excitation Contribution (+/-): 1.0470 % / 2.4981 % ||T1||/||T2|| : 5.2161 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 | | 0.832467 | | 1 2 | 2 1 | 64 | | 0.427716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.047035 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.038034 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.039263 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.042839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037657 ******************************************************************************* -------------------------- 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= 0.304804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2209835861 6.0132692656 2 0.2983137199 8.1175292476 3 0.3021043082 8.2206764020 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.076609255572805 @@ 3 2 -106.999279121767216 @@ 3 3 -106.995488533474770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9011 % Double Excitation Contribution : 10.0989 % ||T1||/||T2|| : 2.9836 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 | | 0.814055 | | 1 3 | 2 1 | 80 | | 0.409800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.086848 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.065008 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.096206 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.189632 Printed all double excitations greater than 0.063558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6862 % Double Excitation Contribution : 9.3138 % ||T1||/||T2|| : 3.1204 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 | | 0.747736 | | 3 1 | 2 2 | 33 | | -0.502557 | | 3 1 | 3 2 | 34 | | 0.245207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.076788 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.077855 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.061461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.190459 Printed all double excitations greater than 0.061037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6106 % Double Excitation Contribution : 9.3894 % ||T1||/||T2|| : 3.1065 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 | | 0.233048 | | 1 3 | 2 1 | 80 | | -0.190393 | | 1 3 | 3 1 | 81 | | 0.781553 | | 1 3 | 4 1 | 82 | | 0.313974 | | 1 3 | 7 1 | 85 | | 0.294124 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.079960 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.090299 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.070027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.190379 Printed all double excitations greater than 0.061284 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= 0.302104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220998 6.013651 2 0.298325 8.117827 3 0.302113 8.220922 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.995479512320216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9143 % Double Excitation Contribution : 10.0857 % ||T1||/||T2|| : 2.9858 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 | | 0.814115 | | 1 3 | 2 1 | 80 | | 0.409833 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.086764 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064973 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.096124 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.189646 Printed all double excitations greater than 0.063516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6974 % Double Excitation Contribution : 9.3026 % ||T1||/||T2|| : 3.1225 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 | | 0.747805 | | 3 1 | 2 2 | 33 | | -0.502553 | | 3 1 | 3 2 | 34 | | 0.245205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.076718 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.077784 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.061431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.190470 Printed all double excitations greater than 0.061000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6216 % Double Excitation Contribution : 9.3784 % ||T1||/||T2|| : 3.1085 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 | | 0.233102 | | 1 3 | 2 1 | 80 | | -0.190403 | | 1 3 | 3 1 | 81 | | 0.781593 | | 1 3 | 4 1 | 82 | | 0.313979 | | 1 3 | 7 1 | 85 | | 0.294136 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.079885 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.090224 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.069995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.190391 Printed all double excitations greater than 0.061248 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= 0.298325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221008 6.013928 2 0.298330 8.117981 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.999262516690592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9331 % Double Excitation Contribution : 10.0669 % ||T1||/||T2|| : 2.9889 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 | | 0.814203 | | 1 3 | 2 1 | 80 | | 0.409874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.086614 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064918 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.096001 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.076160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.189666 Printed all double excitations greater than 0.063457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7128 % Double Excitation Contribution : 9.2872 % ||T1||/||T2|| : 3.1253 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 | | 0.747893 | | 3 1 | 2 2 | 33 | | -0.502551 | | 3 1 | 3 2 | 34 | | 0.245235 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.076600 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.077669 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.061395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.190487 Printed all double excitations greater than 0.060950 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221285 6.021462 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221284 6.021457 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.076308346323145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2841 % Double Excitation Contribution : 9.7159 % ||T1||/||T2|| : 3.0483 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 | | 0.815707 | | 1 3 | 2 1 | 80 | | 0.410634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.083983 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.063865 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.093717 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.190036 Printed all double excitations greater than 0.062341 ******************************************************************************* -------------------------- 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= 0.301033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2196005006 5.9756335939 2 0.2967488867 8.0749479692 3 0.2990167087 8.1366585454 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.077992341102885 @@ 3 2 -107.000843955003717 @@ 3 3 -106.998576132986443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2939 % Double Excitation Contribution (+/-): 1.1038 % / 2.6024 % ||T1||/||T2|| : 5.0973 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 | | 0.832022 | | 1 3 | 2 1 | 80 | | 0.427348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.044294 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.048338 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038590 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.040818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196259 Printed all double excitations greater than 0.038503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6080 % Double Excitation Contribution (+/-): 1.0338 % / 2.3582 % ||T1||/||T2|| : 5.3368 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 | | 0.741643 | | 3 1 | 2 2 | 33 | | -0.511300 | | 3 1 | 3 2 | 34 | | 0.256911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037954 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5846 % Double Excitation Contribution (+/-): 1.0223 % / 2.3931 % ||T1||/||T2|| : 5.3178 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 | | 0.258137 | | 1 3 | 3 1 | 81 | | 0.761712 | | 1 3 | 4 1 | 82 | | 0.326350 | | 1 3 | 7 1 | 85 | | 0.321416 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.038997 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.042461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036962 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= 0.299017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219613 5.975973 2 0.296758 8.075196 3 0.299025 8.136877 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.998568112599997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2981 % Double Excitation Contribution (+/-): 1.1024 % / 2.5995 % ||T1||/||T2|| : 5.1003 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 | | 0.832034 | | 1 3 | 2 1 | 80 | | 0.427368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.044257 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.048304 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038573 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.040782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196263 Printed all double excitations greater than 0.038481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6115 % Double Excitation Contribution (+/-): 1.0325 % / 2.3560 % ||T1||/||T2|| : 5.3396 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 | | 0.741673 | | 3 1 | 2 2 | 33 | | -0.511309 | | 3 1 | 3 2 | 34 | | 0.256905 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037924 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.196582 Printed all double excitations greater than 0.036816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5881 % Double Excitation Contribution (+/-): 1.0211 % / 2.3908 % ||T1||/||T2|| : 5.3206 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 | | 0.258184 | | 1 3 | 3 1 | 81 | | 0.761755 | | 1 3 | 4 1 | 82 | | 0.326355 | | 1 3 | 7 1 | 85 | | 0.321421 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.038969 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.042432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.196558 Printed all double excitations greater than 0.036943 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= 0.296758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219620 5.976172 2 0.296763 8.075332 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.000829839654315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3030 % Double Excitation Contribution (+/-): 1.1006 % / 2.5964 % ||T1||/||T2|| : 5.1038 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 | | 0.832063 | | 1 3 | 2 1 | 80 | | 0.427376 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.044213 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.048263 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038558 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.040736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.196268 Printed all double excitations greater than 0.038455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6155 % Double Excitation Contribution (+/-): 1.0311 % / 2.3534 % ||T1||/||T2|| : 5.3429 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 | | 0.741693 | | 3 1 | 2 2 | 33 | | -0.511320 | | 3 1 | 3 2 | 34 | | 0.256908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037890 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.196586 Printed all double excitations greater than 0.036794 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219844 5.982271 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219847 5.982342 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.077745795770753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4549 % Double Excitation Contribution (+/-): 1.0470 % / 2.4981 % ||T1||/||T2|| : 5.2161 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 | | 0.832467 | | 1 3 | 2 1 | 80 | | 0.427716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.042839 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.047035 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.038034 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.039263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037657 ******************************************************************************* -------------------------- 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= 0.358326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2808870059 7.6433242375 2 0.2821906931 7.6787993694 3 0.3550573022 9.6616006677 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.016705835763062 @@ 4 2 -107.015402148614911 @@ 4 3 -106.942535539442346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2709 % Double Excitation Contribution : 9.7291 % ||T1||/||T2|| : 3.0460 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 | | 0.533255 | | 2 3 | 2 1 | 65 | | -0.347380 | | 3 2 | 1 1 | 33 | | 0.533256 | | 3 2 | 2 1 | 34 | | -0.347379 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013932 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026886 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.020216 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024092 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.039027 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.017016 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.018175 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014569 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016837 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013312 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.031471 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037161 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.062061 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.025185 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.048810 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.039575 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019116 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015119 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012979 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031695 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.023767 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012904 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.020023 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023269 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.035591 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.016034 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016737 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012779 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.018231 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013561 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.025398 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.021192 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012656 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.031167 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013962 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.037512 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.022740 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025812 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.030667 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035389 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.056818 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.023036 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042047 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.032052 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015315 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016550 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.013330 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.021060 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.023363 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016932 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016639 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018150 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027595 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.018628 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.018231 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.013561 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.025398 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.021192 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.012656 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.031167 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.013962 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.037512 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.031471 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037161 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.062061 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.025185 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048809 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.039575 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.019116 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015119 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012979 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.016550 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.013330 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.021060 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.023363 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016932 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016639 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018150 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024092 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.039027 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.017016 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031695 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.023767 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.012904 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.022740 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.025812 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026886 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.020023 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016737 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012779 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013932 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016837 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013312 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.030667 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035389 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.056818 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.023036 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042047 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.032052 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015315 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023269 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.035592 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.016034 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027595 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.018628 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.020216 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.018175 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.190022 Printed all double excitations greater than 0.012477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4321 % Double Excitation Contribution : 9.5679 % ||T1||/||T2|| : 3.0743 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 | | -0.535778 | | 2 3 | 2 1 | 65 | | 0.346224 | | 3 2 | 1 1 | 33 | | 0.535774 | | 3 2 | 2 1 | 34 | | -0.346220 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013976 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026994 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018668 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023031 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.038117 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.016666 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016129 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013658 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016898 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013363 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.030779 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036690 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.061842 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.025049 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.048811 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.039668 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019126 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015130 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013009 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031291 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.023545 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012768 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019845 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023031 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.035369 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.015872 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016129 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012512 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.018288 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013603 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.025492 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.021273 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012724 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.031285 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.014009 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.037671 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.022823 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012443 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025924 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.030779 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035513 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.057067 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.023123 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042254 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.032259 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015390 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016454 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.013250 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.020955 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.023252 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016863 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016572 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018077 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027479 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.018643 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.018288 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013603 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.025493 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.021274 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.012725 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.031285 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.014009 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.037671 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.030779 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036690 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.061842 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025049 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048811 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.039669 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.019126 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015130 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013009 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.016454 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.013251 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.020956 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.023253 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016863 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016572 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018077 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023031 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.038117 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.016666 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.031291 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.023545 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.012768 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.022823 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012443 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.025924 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026994 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019845 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.016129 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012512 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013976 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.016898 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013363 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.030779 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035513 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.057068 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.023123 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042254 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.032259 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.015390 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023032 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.035370 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.015872 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027479 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.018643 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.018668 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.016129 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.190192 Printed all double excitations greater than 0.012373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2526 % Double Excitation Contribution : 9.7474 % ||T1||/||T2|| : 3.0429 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 | | 0.386487 | | 2 3 | 2 1 | 65 | | 0.515083 | | 3 2 | 1 1 | 33 | | 0.386817 | | 3 2 | 2 1 | 34 | | 0.515527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018925 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.013366 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.016212 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | -0.012943 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.028775 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.035786 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.058730 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024415 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.018686 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.015908 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | -0.012574 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.016715 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012503 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023491 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.026503 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.046403 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.017250 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.035395 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.030953 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.013397 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.046842 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.037784 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018603 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.014785 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012497 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.026653 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034435 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.053284 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022535 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.013981 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013476 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.018150 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.015790 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.021585 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.028386 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.014163 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.019024 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022999 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024178 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.042551 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.014940 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.030018 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025721 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.017100 | | 2 1 3 1 | 3 6 1 2 | 66 62 | 23756 | -0.012786 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.024152 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.020011 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.029999 | | 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | -0.013601 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.035805 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.022502 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.025051 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026314 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040246 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.030361 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014995 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | -0.012549 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.013464 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.018135 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.015777 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.021566 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.028362 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023471 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.026479 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.046364 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.017235 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035364 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.030927 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.013385 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.017085 | | 4 2 1 2 | 8 8 1 1 | 8 120 | 29150 | -0.012775 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.024131 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.019994 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.029973 | | 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | -0.013589 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.035774 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.022483 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.025030 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026291 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.035756 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.058679 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024394 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.046802 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.037752 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018587 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.014773 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014151 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.019008 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018909 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.013354 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.016198 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.026630 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | -0.012564 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.016701 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.013970 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012492 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022979 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024157 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.042515 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.014927 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.029992 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.025699 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | -0.012932 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034405 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.053238 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022516 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040211 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.030335 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014982 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.028749 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | -0.012539 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.018670 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.015895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.190003 Printed all double excitations greater than 0.012488 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= 0.355057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280901 7.643692 2 0.282204 7.679157 3 0.355066 9.661837 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.942526865522339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2846 % Double Excitation Contribution : 9.7154 % ||T1||/||T2|| : 3.0484 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 | | 0.533297 | | 2 3 | 2 1 | 65 | | -0.347414 | | 3 2 | 1 1 | 33 | | 0.533297 | | 3 2 | 2 1 | 34 | | -0.347414 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013926 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026877 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.020195 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024069 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.038995 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.017004 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.018165 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014565 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016832 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013310 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.031429 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037117 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.061998 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.025163 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.048783 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.039562 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019110 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015118 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012978 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031681 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.023762 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012900 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.020001 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023244 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.035560 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.016019 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016729 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012773 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.018202 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013542 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.025366 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.021167 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012639 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.031138 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013950 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.037483 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.022726 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025799 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.030622 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035342 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.056753 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.023011 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042021 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.032041 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015310 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016534 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.013317 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.021045 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.023348 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016924 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016633 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018145 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027582 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.018624 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.018202 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.013542 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.025366 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.021167 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.012639 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.031138 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.013950 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.037483 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.031429 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037117 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.061998 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.025163 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048783 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.039562 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.019110 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015118 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012978 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.016534 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.013317 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.021045 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.023348 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016924 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016633 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018145 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024069 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.038995 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.017004 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031681 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.023762 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.012900 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.022726 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.025799 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026877 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.020001 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016729 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012773 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013926 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016832 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013310 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.030622 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035342 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.056753 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.023011 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042020 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.032041 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015310 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023244 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.035560 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.016019 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027582 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.018624 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.020196 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.018165 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.190036 Printed all double excitations greater than 0.012468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4463 % Double Excitation Contribution : 9.5537 % ||T1||/||T2|| : 3.0769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.535848 | | 2 3 | 2 1 | 65 | | 0.346217 | | 3 2 | 1 1 | 33 | | 0.535849 | | 3 2 | 2 1 | 34 | | -0.346217 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013971 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026986 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018641 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023003 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.038081 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.016650 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016121 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013655 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016893 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013360 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.030733 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036643 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.061780 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.025024 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.048788 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.039658 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019120 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015127 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013009 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031275 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.023538 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012764 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019820 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023003 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.035332 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.015856 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016121 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012508 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.018258 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013583 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.025461 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.021249 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012708 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.031257 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013997 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.037645 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.022810 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012438 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025913 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.030733 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035464 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.057003 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.023097 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042228 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.032248 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015384 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016435 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.013237 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.020937 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.023236 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016853 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016564 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018071 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027462 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.018635 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.018258 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013583 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.025461 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.021249 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.012708 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.031257 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.013997 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.037645 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.030733 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036643 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.061780 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025024 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048788 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.039658 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.019120 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015127 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013009 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.016435 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.013237 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.020937 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.023236 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016853 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016564 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018071 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023003 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.038081 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.016650 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.031275 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.023538 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.012764 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.022810 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012438 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.025913 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026986 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019820 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.016121 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012508 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013971 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.016893 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013360 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.030733 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035464 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.057003 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.023097 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042228 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.032248 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.015384 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023003 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.035332 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.015856 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027462 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.018635 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.018641 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.016121 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.190206 Printed all double excitations greater than 0.012364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2681 % Double Excitation Contribution : 9.7319 % ||T1||/||T2|| : 3.0456 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 | | 0.386519 | | 2 3 | 2 1 | 65 | | 0.515122 | | 3 2 | 1 1 | 33 | | 0.386848 | | 3 2 | 2 1 | 34 | | 0.515565 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018922 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.013362 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.016211 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | -0.012945 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.028729 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.035744 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.058669 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024392 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.018669 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.015903 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | -0.012565 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.016701 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012501 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023455 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.026456 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.046350 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.017227 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.035375 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.030947 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.013393 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.046817 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.037778 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018597 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.014784 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012499 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.026603 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034387 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.053219 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022509 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.013976 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013441 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.018120 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.015765 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.021560 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.028363 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.014155 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.019016 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022955 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024126 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.042490 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.014917 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.029996 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025713 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.017069 | | 2 1 3 1 | 3 6 1 2 | 66 62 | 23756 | -0.012766 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.024120 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.019984 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.029972 | | 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | -0.013588 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.035778 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.022491 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.025043 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026309 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040219 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.030356 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.014991 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | -0.012540 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.013430 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.018104 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.015751 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.021542 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.028339 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023435 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.026433 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.046310 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.017212 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035344 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.030920 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.013381 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.017055 | | 4 2 1 2 | 8 8 1 1 | 8 120 | 29150 | -0.012755 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.024099 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.019967 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.029946 | | 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | -0.013576 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.035747 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.022472 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.025021 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026286 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.035715 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.058619 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024372 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.046777 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.037746 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018581 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.014771 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012488 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.014142 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.019000 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018906 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.013350 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.016197 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.026580 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | -0.012554 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.016687 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.013964 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012490 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022936 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024105 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.042454 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.014904 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.029971 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.025691 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | -0.012934 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034358 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.053173 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022489 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040185 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.030329 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014978 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.028704 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | -0.012531 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.018654 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.015889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.190019 Printed all double excitations greater than 0.012478 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= 0.282204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281075 7.648441 2 0.282367 7.683583 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= 0.282367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281075 7.648439 2 0.282366 7.683581 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.015226410335544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5767 % Double Excitation Contribution : 9.4233 % ||T1||/||T2|| : 3.1003 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 | | 0.534175 | | 2 3 | 2 1 | 65 | | -0.347864 | | 3 2 | 1 1 | 33 | | 0.534175 | | 3 2 | 2 1 | 34 | | -0.347864 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013823 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026780 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019735 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023543 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.038243 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.016710 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.017995 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014498 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016787 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013348 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.030544 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036132 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060664 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.024625 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.048238 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.039401 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019011 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012330 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015121 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013045 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031354 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.023668 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012834 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019484 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022663 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034730 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.015700 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016555 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012703 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.017391 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.012989 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.024569 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.020526 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012365 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.030467 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013646 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.036873 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.022467 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012297 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025598 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.029601 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034216 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.055251 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.022405 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041411 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.031867 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015203 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016072 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.012970 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.020643 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022999 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016749 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016514 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018073 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027220 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.018530 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.017391 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.012989 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.024569 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.020526 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.012365 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.030467 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.013646 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.036873 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.030544 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036132 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.060664 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.024625 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048238 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.039401 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.019011 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012330 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015121 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013045 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.016072 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.012970 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.020643 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022999 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016749 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016514 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018073 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023543 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.038243 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.016710 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031354 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.023668 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.012834 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.022467 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012297 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.025598 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026780 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019484 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016555 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012703 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013823 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016787 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013348 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.029601 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034216 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.055251 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.022405 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.041411 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.031867 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015203 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022663 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.034730 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.015700 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027220 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.018530 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019735 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.017995 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.190344 Printed all double excitations greater than 0.012279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7462 % Double Excitation Contribution : 9.2538 % ||T1||/||T2|| : 3.1315 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 | | -0.536773 | | 2 3 | 2 1 | 65 | | 0.346603 | | 3 2 | 1 1 | 33 | | 0.536773 | | 3 2 | 2 1 | 34 | | -0.346603 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013868 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026893 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018026 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022397 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.037299 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.016337 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015943 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013597 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016849 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013400 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029687 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035571 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060413 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.024465 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.048236 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.039499 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019019 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012344 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015130 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013077 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.030938 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.023440 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012693 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019283 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022397 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034483 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.015527 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015943 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012445 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.017449 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.013032 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.024667 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.020610 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012433 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.030589 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013694 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.037037 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.022554 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012363 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025714 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.029687 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034314 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.055480 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.022484 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041617 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.032078 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015277 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.015978 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.012893 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.020538 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022889 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016679 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016444 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017997 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027097 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.018537 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.017449 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.013032 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.024667 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.020610 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.012433 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.030589 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.013694 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.037037 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.029687 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035571 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.060413 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.024465 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048236 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.039499 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.019019 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012344 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015130 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013077 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.015978 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012893 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.020538 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.022888 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016679 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016444 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.017997 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.022397 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.037299 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.016337 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.030938 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.023440 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.012693 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.022554 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012363 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.025714 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026893 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019283 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.015943 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012445 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013868 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.016849 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013400 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.029687 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034314 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.055480 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.022484 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041617 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.032078 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.015277 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.022397 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.034483 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.015527 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027097 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.018537 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.018026 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.015943 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.190522 Printed all double excitations greater than 0.012168 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281078 7.648509 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.016515311074301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5807 % Double Excitation Contribution : 9.4193 % ||T1||/||T2|| : 3.1010 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 | | 0.534189 | | 2 3 | 2 1 | 65 | | -0.347872 | | 3 2 | 1 1 | 33 | | 0.534189 | | 3 2 | 2 1 | 34 | | -0.347872 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013821 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026777 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019729 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023539 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.038233 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.016708 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.017997 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014500 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016786 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.013348 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.030530 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036117 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060642 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.024616 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.048226 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.039396 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.019008 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012329 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015120 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013045 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031350 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.023668 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012833 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019478 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022657 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034720 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.015697 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016556 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012705 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.017383 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.012984 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.024561 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.020518 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012357 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.030459 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013641 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.036863 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.022464 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012295 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.025594 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.029588 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034200 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.055229 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.022396 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041400 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.031864 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015200 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016069 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.012967 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.020639 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022996 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016748 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.016513 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018072 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027217 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.018529 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.017383 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.012984 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.024561 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.020518 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.012357 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.030459 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.013641 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.036863 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.030530 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036117 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.060642 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.024616 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048226 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.039396 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.019008 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012329 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015120 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013045 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.016069 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.012967 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.020639 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022996 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016748 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016513 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018072 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023539 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.038233 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.016708 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031350 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.023668 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.012833 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.022464 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012295 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.025594 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026777 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019478 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016556 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012705 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013821 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016786 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013348 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.029588 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034200 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.055229 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.022396 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.041400 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.031864 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015200 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022657 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.034720 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.015697 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027217 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.018529 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019729 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.017997 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.012276 ******************************************************************************* -------------------------- 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= 0.357797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2792193403 7.5979447488 2 0.2820574857 7.6751746130 3 0.3547256408 9.6525757020 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.018373501338274 @@ 4 2 -107.015535355968368 @@ 4 3 -106.942867200838677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6615 % Double Excitation Contribution (+/-): 0.8763 % / 2.4622 % ||T1||/||T2|| : 5.3809 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 | | 0.544420 | | 2 3 | 2 1 | 65 | | -0.361019 | | 3 2 | 1 1 | 33 | | 0.544417 | | 3 2 | 2 1 | 34 | | -0.361022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011637 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013732 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009651 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011882 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019774 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008588 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008974 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007703 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008578 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015570 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018560 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031320 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012681 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024774 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020175 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009727 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007713 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016276 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012337 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008689 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010928 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012069 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017610 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007939 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007438 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008933 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009339 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.012173 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.012978 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010119 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010809 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014633 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.015911 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017096 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019129 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010287 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011618 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011183 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013170 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014513 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007686 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017217 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022764 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028352 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008220 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011437 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018275 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021215 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013890 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016295 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007752 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007655 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008687 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009840 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010983 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010609 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012144 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007883 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008812 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008649 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008037 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009446 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011744 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014018 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008052 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009618 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008933 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009339 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.012173 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.012978 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010120 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010809 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.014633 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.015911 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.017096 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.019129 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015570 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018560 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.031321 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.012681 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024774 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.020175 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009727 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007713 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.007655 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.008687 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.009840 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.010982 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010608 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012144 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007883 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008812 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008649 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008037 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009446 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011882 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.019774 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008588 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016276 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.012337 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010287 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.011618 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011183 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013170 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011637 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013732 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007686 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008688 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022765 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.012069 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007438 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008220 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.013890 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.008052 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008578 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014513 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017217 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.028352 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011437 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021215 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.016295 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007752 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010928 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.017610 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007939 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014018 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.009618 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009651 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008974 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007703 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018275 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.196633 Printed all double excitations greater than 0.007309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5496 % Double Excitation Contribution (+/-): 0.9120 % / 2.5384 % ||T1||/||T2|| : 5.2898 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 | | -0.553368 | | 2 3 | 2 1 | 65 | | 0.357414 | | 3 2 | 1 1 | 33 | | 0.553361 | | 3 2 | 2 1 | 34 | | -0.357410 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011820 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013948 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010363 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012334 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.020060 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008708 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009216 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007492 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008728 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016322 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019270 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032211 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.013061 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025345 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020576 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009930 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007860 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016314 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012279 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008696 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010968 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012385 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017576 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007976 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009133 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009540 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.012427 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.013234 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010328 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011022 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014914 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.016200 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017416 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019476 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010452 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011802 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011374 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013395 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014838 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008094 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017603 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023690 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028953 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008568 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011678 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019004 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021605 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014334 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016546 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007875 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007639 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008656 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009803 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010917 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010537 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012051 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007826 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008739 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008570 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007953 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009345 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012093 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013943 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008127 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009460 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.009133 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.009540 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.012427 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.013234 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.010328 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.011022 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.014914 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.016200 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017417 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019477 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.016323 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019270 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.032212 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013061 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025345 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.020577 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009930 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007860 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.007639 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.008656 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.009803 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010917 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.010537 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.012051 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007827 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008740 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008570 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007953 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009346 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012334 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020060 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.008708 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016314 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.012279 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010452 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011802 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.011374 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.013395 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011820 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013948 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008094 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008696 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.023690 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012385 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008568 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.014334 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008127 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008728 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.014838 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017603 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.028953 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011679 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021606 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.016546 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007875 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010968 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017577 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007976 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013944 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009460 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010363 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.009216 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007492 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019004 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.196519 Printed all double excitations greater than 0.007430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2941 % Double Excitation Contribution (+/-): 1.1319 % / 2.5740 % ||T1||/||T2|| : 5.0974 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 | | 0.407729 | | 2 3 | 2 1 | 65 | | 0.524990 | | 3 2 | 1 1 | 33 | | 0.407256 | | 3 2 | 2 1 | 34 | | 0.524354 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008401 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009968 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.008238 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.015140 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017315 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.029704 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012034 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.009467 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.008041 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.008430 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012114 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014494 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.024528 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.009354 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.018734 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016264 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023672 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.019223 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009401 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.014716 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015818 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.023719 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.026855 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010833 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009278 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.009554 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008053 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008288 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.010656 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.011366 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013584 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014934 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008548 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010014 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011414 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.026265 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013916 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022067 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.022586 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.011733 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.008372 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.014689 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015981 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011681 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013511 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.008286 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.008744 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.011420 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.012315 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.009256 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.010238 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.013804 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.015297 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.016120 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.018217 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.010068 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.011453 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.010766 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.012744 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011316 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013388 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017243 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020242 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.013142 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.015449 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.009288 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.009565 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008062 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008297 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.010668 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011379 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013600 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014952 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012129 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014511 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.024556 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.009364 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018756 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.016283 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.008296 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.008755 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.011434 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.012330 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.009268 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.010250 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.013821 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.015316 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.016140 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.018240 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.010081 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.011467 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.010779 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.012759 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011330 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013404 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017337 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.029740 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012050 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023700 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.019246 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009413 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008558 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010025 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008411 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009980 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.008248 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.026296 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.014734 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022093 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.023748 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.011747 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.008440 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011695 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.013158 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011428 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013932 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.022612 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.008381 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015999 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013526 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015838 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.026888 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010847 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020267 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.015468 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.015157 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.009478 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.008051 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.014706 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.196259 Printed all double excitations greater than 0.007700 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= 0.354726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279232 7.598282 2 0.282073 7.675595 3 0.354743 9.653042 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.942850050760413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6667 % Double Excitation Contribution (+/-): 0.8748 % / 2.4586 % ||T1||/||T2|| : 5.3852 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 | | 0.544427 | | 2 3 | 2 1 | 65 | | -0.361055 | | 3 2 | 1 1 | 33 | | 0.544422 | | 3 2 | 2 1 | 34 | | -0.361055 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011633 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013728 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009639 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011869 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019757 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008580 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008970 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007702 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008575 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015545 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018534 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031289 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012669 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024761 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020169 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009724 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007712 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016270 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012335 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008676 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010914 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012055 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017594 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007931 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007434 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008918 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009322 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.012153 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.012960 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010105 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010795 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014616 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.015895 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017080 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019113 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010279 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011611 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011177 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013164 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014488 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007673 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017191 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022730 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028317 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008210 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011425 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018259 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021202 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013883 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016289 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007750 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007648 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008679 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009833 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010975 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010602 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012137 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007879 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008808 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008646 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008035 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009443 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011736 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014011 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008050 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009615 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008918 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.009323 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.012154 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.012960 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010105 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010795 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.014616 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.015895 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.017080 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.019114 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015546 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018534 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.031289 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.012669 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024761 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.020169 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009724 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007713 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.007648 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.008679 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.009833 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.010975 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010602 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012137 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007879 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008808 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008646 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008035 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009443 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011869 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.019757 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008580 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016270 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.012335 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010280 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.011611 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011177 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013164 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011633 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013728 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007673 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008676 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022730 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.012055 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007434 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008210 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.013883 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.008049 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008575 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014488 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017192 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.028318 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011426 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021202 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.016289 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007750 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010914 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.017594 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007931 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014011 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.009615 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009639 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008970 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007702 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018260 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.196638 Printed all double excitations greater than 0.007303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5549 % Double Excitation Contribution (+/-): 0.9105 % / 2.5346 % ||T1||/||T2|| : 5.2940 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 | | -0.553401 | | 2 3 | 2 1 | 65 | | 0.357399 | | 3 2 | 1 1 | 33 | | 0.553403 | | 3 2 | 2 1 | 34 | | -0.357401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011816 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013945 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010351 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012321 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.020042 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008700 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009213 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007489 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008726 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016300 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019246 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032178 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.013049 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025332 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020571 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009926 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007858 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016306 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012275 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008683 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010954 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012369 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017558 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007968 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009116 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009523 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.012410 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.013217 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010314 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011008 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014900 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.016185 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017403 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019463 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010446 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011796 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011369 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013389 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014813 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008081 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017578 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023658 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028920 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008557 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011666 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018990 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021593 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014328 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016541 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007872 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007630 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008646 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009794 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010908 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010529 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012043 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007822 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008735 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008566 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007951 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009343 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012084 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013936 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008123 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009457 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.009116 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.009523 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.012410 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.013217 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.010314 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.011008 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.014900 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.016185 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017403 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019463 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.016300 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019246 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.032178 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013049 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025332 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.020571 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009926 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007858 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.007630 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.008646 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.009794 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010908 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.010529 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.012043 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007822 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008735 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008566 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007951 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009343 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012321 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020042 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.008700 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016306 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.012275 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010446 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011796 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.011369 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.013389 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011816 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013944 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008081 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008683 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.023658 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012368 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008557 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.014328 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008123 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008726 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.014812 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017578 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.028920 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011666 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021593 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.016541 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007872 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010954 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017558 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007968 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013936 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009457 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010351 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.009213 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007489 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018990 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.196525 Printed all double excitations greater than 0.007424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3004 % Double Excitation Contribution (+/-): 1.1298 % / 2.5698 % ||T1||/||T2|| : 5.1020 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 | | 0.407773 | | 2 3 | 2 1 | 65 | | 0.524989 | | 3 2 | 1 1 | 33 | | 0.407302 | | 3 2 | 2 1 | 34 | | 0.524353 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008399 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009965 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.008234 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.015120 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017292 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.029673 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012022 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.009460 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.008038 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.008423 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012094 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014475 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.024498 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.009342 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.018724 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016259 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023658 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.019216 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009397 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.014695 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015795 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.023689 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.026826 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010822 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.009263 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.009541 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008041 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008277 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.010645 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.011355 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013572 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014923 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008544 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010009 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011392 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.026221 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013894 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022039 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.022556 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.011720 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.008361 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.014681 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015969 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011677 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013506 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.008272 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.008730 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.011406 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.012299 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.009245 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.010226 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.013791 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.015283 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.016107 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.018204 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.010062 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.011446 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.010760 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.012737 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011311 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013384 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017230 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020230 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.013136 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.015443 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.009274 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.009552 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008051 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008286 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.010657 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011368 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013588 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014940 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012108 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014491 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.024526 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.009353 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018746 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.016278 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.008282 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.008741 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.011420 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.012314 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.009256 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.010238 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.013808 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.015302 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.016127 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.018226 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.010075 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.011460 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.010773 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.012753 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011325 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013400 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017314 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.029709 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012036 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023687 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.019239 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009409 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008553 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010021 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008408 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009976 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.008244 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.026253 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.014713 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022065 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.023718 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.011733 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.008433 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011691 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.013152 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011405 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013911 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.022582 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.008371 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015988 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013521 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015814 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.026858 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010835 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020254 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.015462 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.015138 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.009472 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.008047 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.014698 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.007694 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= 0.282073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279353 7.601578 2 0.282236 7.680024 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= 0.282236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279355 7.601626 2 0.282237 7.680073 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.015355358258589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7850 % Double Excitation Contribution (+/-): 0.8405 % / 2.3745 % ||T1||/||T2|| : 5.4868 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 | | 0.544654 | | 2 3 | 2 1 | 65 | | -0.361207 | | 3 2 | 1 1 | 33 | | 0.544653 | | 3 2 | 2 1 | 34 | | -0.361207 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011569 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013663 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009310 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011540 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019336 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008410 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008853 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007663 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008541 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014991 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017964 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030554 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012370 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024453 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020062 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009661 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007705 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016087 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012277 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008301 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010548 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011683 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017132 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007746 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007315 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008442 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008913 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.011694 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.012550 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009742 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010464 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014232 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.015543 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016737 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018786 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010131 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011468 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011061 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013047 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013848 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007357 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016542 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021976 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027500 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.007946 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011091 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.017921 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020863 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013772 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016180 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007684 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007381 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008444 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009602 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010767 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010410 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011954 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007779 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008714 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007232 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008580 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007993 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009401 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011539 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013811 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007989 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009559 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008442 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008913 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.011694 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.012550 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009742 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010464 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.014232 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.015543 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016737 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018786 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014991 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017964 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.030554 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.012370 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024453 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.020062 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009661 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007705 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.007381 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.008444 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.009602 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.010767 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010410 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011954 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007779 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008714 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007232 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008580 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007993 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009401 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011540 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.019336 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008410 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016087 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.012277 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010131 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.011468 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011061 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013047 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011569 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013663 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007357 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008301 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021976 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011683 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007315 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.007946 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.013772 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007989 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008541 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013848 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016542 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.027500 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011091 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020863 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.016180 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007684 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010548 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.017132 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007746 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013811 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.009559 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009310 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008853 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007663 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017921 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.196759 Printed all double excitations greater than 0.007172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6754 % Double Excitation Contribution (+/-): 0.8744 % / 2.4502 % ||T1||/||T2|| : 5.3925 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 | | -0.553777 | | 2 3 | 2 1 | 65 | | 0.357504 | | 3 2 | 1 1 | 33 | | 0.553778 | | 3 2 | 2 1 | 34 | | -0.357504 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011754 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013882 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010097 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012030 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019627 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008537 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009102 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007443 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008695 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015826 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018714 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031454 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012755 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025024 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020468 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009864 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007852 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016119 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012213 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008310 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010598 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011991 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017100 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007788 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008620 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.009100 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.011939 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.012798 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009939 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010670 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014508 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.015827 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017054 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019133 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010297 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011653 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011253 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013274 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014170 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007756 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016926 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022893 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028101 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008285 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011327 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018644 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021251 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014216 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016436 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007805 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007355 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008405 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009557 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010694 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010330 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011854 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007719 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008638 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008497 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007905 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009297 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011881 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013732 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008058 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009399 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.008620 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.009100 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.011939 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.012798 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009939 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.010670 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.014508 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.015827 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017054 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019133 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.015826 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018714 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.031454 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012755 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025024 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.020468 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009864 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007852 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.007355 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.008405 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.009557 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010694 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.010330 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011854 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007719 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008638 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008497 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007905 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009297 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012030 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019627 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.008537 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016119 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.012213 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010297 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011653 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.011253 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.013274 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011754 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013882 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.007756 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008310 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022893 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011991 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008285 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.014216 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008058 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008695 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.014170 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016926 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.028101 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011327 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021251 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.016436 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007805 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010598 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017100 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007788 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013732 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009399 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010097 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.009102 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007443 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018644 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.007293 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279361 7.601809 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.018231505963001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7889 % Double Excitation Contribution (+/-): 0.8393 % / 2.3718 % ||T1||/||T2|| : 5.4902 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 | | 0.544665 | | 2 3 | 2 1 | 65 | | -0.361224 | | 3 2 | 1 1 | 33 | | 0.544665 | | 3 2 | 2 1 | 34 | | -0.361224 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011566 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013660 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009299 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011529 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019321 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.008405 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008849 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007662 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008541 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014974 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017946 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030529 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012358 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024439 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.020057 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009658 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007704 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016080 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012274 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008290 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010538 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011670 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017119 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007741 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007314 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008429 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008900 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.011682 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.012538 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009731 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010453 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.014221 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.015532 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016725 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018774 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010126 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011463 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011056 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013043 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013828 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007346 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016523 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021950 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027475 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.007936 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011081 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.017908 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020853 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013767 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016176 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007682 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007374 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008436 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009596 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010760 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010404 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011948 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007776 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008711 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007230 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008578 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007991 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009398 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011531 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013806 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007986 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009557 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008429 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008900 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.011682 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.012538 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009731 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010453 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.014221 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.015532 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016725 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018774 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014974 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017946 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.030529 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.012358 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024440 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.020057 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009658 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007704 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.007374 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.008436 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.009596 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.010760 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010404 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011948 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007776 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008711 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007230 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008578 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007991 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009398 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011529 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.019321 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.008405 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016080 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.012274 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010126 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.011463 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011056 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013043 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011566 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013660 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007346 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008290 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021950 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011670 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007314 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.007936 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.013767 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007986 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008541 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013829 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016523 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.027475 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011081 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020853 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.016176 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007682 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010538 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.017119 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007741 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013806 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.009557 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009299 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008849 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007662 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017908 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.007168 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9824892127 Total MP2 energy: -107.2924137763 Total CC2 energy: -107.2971835988 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2015167 | 5.48355 | 44227.796 | 91.28 | | ^1A1 | 2 | 0.2472413 | 6.72778 | 54263.202 | 91.49 | | ^1A1 | 3 | 0.2509546 | 6.82882 | 55078.162 | 90.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2002808 | 5.44992 | 43956.562 | 96.64 | | ^3A1 | 2 | 0.2438697 | 6.63603 | 53523.218 | 97.01 | | ^3A1 | 3 | 0.2465646 | 6.70936 | 54114.666 | 96.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1853799 | 5.04444 | 40686.176 | 91.06 | | ^1B1 | 2 | 0.2638705 | 7.18028 | 57912.874 | 91.44 | | ^1B1 | 3 | 0.2660966 | 7.24086 | 58401.444 | 91.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1849891 | 5.03381 | 40600.404 | 96.68 | | ^3B1 | 2 | 0.2630676 | 7.15843 | 57736.654 | 96.78 | | ^3B1 | 3 | 0.2640973 | 7.18645 | 57962.649 | 96.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1853799 | 5.04444 | 40686.176 | 91.06 | | ^1B2 | 2 | 0.2638705 | 7.18028 | 57912.874 | 91.44 | | ^1B2 | 3 | 0.2660966 | 7.24086 | 58401.444 | 91.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1849891 | 5.03381 | 40600.404 | 96.68 | | ^3B2 | 2 | 0.2630676 | 7.15843 | 57736.654 | 96.78 | | ^3B2 | 3 | 0.2640973 | 7.18645 | 57962.649 | 96.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2472415 | 6.72778 | 54263.227 | 91.15 | | ^1A2 | 2 | 0.2484657 | 6.76110 | 54531.920 | 91.41 | | ^1A2 | 3 | 0.3138983 | 8.54161 | 68892.703 | 90.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2465632 | 6.70933 | 54114.360 | 96.87 | | ^3A2 | 2 | 0.2482750 | 6.75591 | 54490.057 | 96.74 | | ^3A2 | 3 | 0.3137820 | 8.53844 | 68867.187 | 96.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0956669331 2 ^1A1 -107.0499422541 3 ^1A1 -107.0462290246 1 ^3A1 -107.0969027622 2 ^3A1 -107.0533138694 3 ^3A1 -107.0506190341 1 ^1B1 -107.1118037378 2 ^1B1 -107.0333131291 3 ^1B1 -107.0310870360 1 ^3B1 -107.1121945448 2 ^3B1 -107.0341160445 3 ^3B1 -107.0330863373 1 ^1B2 -107.1118037378 2 ^1B2 -107.0333131291 3 ^1B2 -107.0310870360 1 ^3B2 -107.1121945448 2 ^3B2 -107.0341160445 3 ^3B2 -107.0330863373 1 ^1A2 -107.0499421436 2 ^1A2 -107.0487178884 3 ^1A2 -106.9832853432 1 ^3A2 -107.0506204290 2 ^3A2 -107.0489086271 3 ^3A2 -106.9834016041 Total SCF energy: -106.9824892127 Total RSTAR energy: -107.2971835988 Total CCSD energy: -107.2864262406 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2432787 | 6.61995 | 53393.493 | 95.15 | | ^1A1 | 2 | 0.2836832 | 7.71941 | 62261.269 | 95.06 | | ^1A1 | 3 | 0.2977566 | 8.10237 | 65350.019 | 94.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2393483 | 6.51300 | 52530.890 | 98.36 | | ^3A1 | 2 | 0.2763688 | 7.52038 | 60655.945 | 98.49 | | ^3A1 | 3 | 0.2810794 | 7.64856 | 61689.799 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2254357 | 6.13442 | 49477.416 | 94.98 | | ^1B1 | 2 | 0.3017870 | 8.21204 | 66234.593 | 95.16 | | ^1B1 | 3 | 0.3048038 | 8.29413 | 66896.703 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2231024 | 6.07092 | 48965.315 | 98.33 | | ^3B1 | 2 | 0.2993301 | 8.14519 | 65695.373 | 98.40 | | ^3B1 | 3 | 0.3010326 | 8.19151 | 66069.014 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2254357 | 6.13442 | 49477.416 | 94.98 | | ^1B2 | 2 | 0.3017870 | 8.21204 | 66234.593 | 95.16 | | ^1B2 | 3 | 0.3048038 | 8.29413 | 66896.703 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2231024 | 6.07092 | 48965.315 | 98.33 | | ^3B2 | 2 | 0.2993301 | 8.14519 | 65695.373 | 98.40 | | ^3B2 | 3 | 0.3010326 | 8.19151 | 66069.014 | 98.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2836832 | 7.71941 | 62261.255 | 94.92 | | ^1A2 | 2 | 0.2849065 | 7.75270 | 62529.746 | 95.14 | | ^1A2 | 3 | 0.3583257 | 9.75054 | 78643.399 | 95.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2810774 | 7.64850 | 61689.349 | 98.41 | | ^3A2 | 2 | 0.2845769 | 7.74373 | 62457.408 | 98.35 | | ^3A2 | 3 | 0.3577971 | 9.73615 | 78527.375 | 98.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0431475826 2 ^1A1 -107.0027430238 3 ^1A1 -106.9886696422 1 ^3A1 -107.0470778918 2 ^3A1 -107.0100574181 3 ^3A1 -107.0053468301 1 ^1B1 -107.0609905438 2 ^1B1 -106.9846392284 3 ^1B1 -106.9816224325 1 ^3B1 -107.0633238481 2 ^3B1 -106.9870960932 3 ^3B1 -106.9853936619 1 ^1B2 -107.0609905438 2 ^1B2 -106.9846392284 3 ^1B2 -106.9816224325 1 ^3B2 -107.0633238481 2 ^3B2 -106.9870960932 3 ^3B2 -106.9853936619 1 ^1A2 -107.0027430879 2 ^1A2 -107.0015197508 3 ^1A2 -106.9281005471 1 ^3A2 -107.0053488844 2 ^3A2 -107.0018493474 3 ^3A2 -106.9286291880 Total SCF energy: -106.9824892127 Total RSTAR energy: -107.2864262406 Total CC3 energy: -107.2975928417 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2381315 | 6.47989 | 52263.829 | 90.30 | | ^1A1 | 2 | 0.2810750 | 7.64844 | 61688.839 | 90.91 | | ^1A1 | 3 | 0.2910428 | 7.91968 | 63876.500 | 89.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2355284 | 6.40905 | 51692.504 | 96.34 | | ^3A1 | 2 | 0.2755493 | 7.49808 | 60476.085 | 96.94 | | ^3A1 | 3 | 0.2793613 | 7.60181 | 61312.719 | 96.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2212845 | 6.02146 | 48566.333 | 90.28 | | ^1B1 | 2 | 0.2983303 | 8.11798 | 65475.937 | 90.71 | | ^1B1 | 3 | 0.3021133 | 8.22092 | 66306.211 | 90.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2198470 | 5.98234 | 48250.849 | 96.45 | | ^3B1 | 2 | 0.2967630 | 8.07533 | 65131.950 | 96.62 | | ^3B1 | 3 | 0.2990247 | 8.13688 | 65628.342 | 96.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2212845 | 6.02146 | 48566.333 | 90.28 | | ^1B2 | 2 | 0.2983303 | 8.11798 | 65475.937 | 90.71 | | ^1B2 | 3 | 0.3021133 | 8.22092 | 66306.211 | 90.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2198470 | 5.98234 | 48250.849 | 96.45 | | ^3B2 | 2 | 0.2967630 | 8.07533 | 65131.950 | 96.62 | | ^3B2 | 3 | 0.2990247 | 8.13688 | 65628.342 | 96.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2810775 | 7.64851 | 61689.387 | 90.58 | | ^1A2 | 2 | 0.2823664 | 7.68358 | 61972.268 | 90.75 | | ^1A2 | 3 | 0.3550660 | 9.66184 | 77927.974 | 90.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2793613 | 7.60181 | 61312.726 | 96.79 | | ^3A2 | 2 | 0.2822375 | 7.68007 | 61943.967 | 96.68 | | ^3A2 | 3 | 0.3547428 | 9.65304 | 77857.043 | 96.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0594613138 2 ^1A1 -107.0165178073 3 ^1A1 -107.0065500905 1 ^3A1 -107.0620644612 2 ^3A1 -107.0220435230 3 ^3A1 -107.0182315357 1 ^1B1 -107.0763083463 2 ^1B1 -106.9992625167 3 ^1B1 -106.9954795123 1 ^3B1 -107.0777457958 2 ^3B1 -107.0008298397 3 ^3B1 -106.9985681126 1 ^1B2 -107.0763083463 2 ^1B2 -106.9992625167 3 ^1B2 -106.9954795123 1 ^3B2 -107.0777457958 2 ^3B2 -107.0008298397 3 ^3B2 -106.9985681126 1 ^1A2 -107.0165153111 2 ^1A2 -107.0152264103 3 ^1A2 -106.9425268655 1 ^3A2 -107.0182315060 2 ^3A2 -107.0153553583 3 ^3A2 -106.9428500508 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 25438.350 6401.162 Date and time (Linux) : Wed Jan 22 23:51:44 2020 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 4 minutes 5 seconds Total wall time used in DALTON: 1 hour 46 minutes 43 seconds Date and time (Linux) : Wed Jan 22 23:51:44 2020 Host name : nazare072.cluster