************************************************************************ *************** 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 22:05:30 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 3.400 ******************************************************************* *********** 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 0.91696943 Isotope 1 3 : 0.00000000 0.00000000 -2.48303057 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 -2.4830305652 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9169694348 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.799203 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.586438 0.000000 1.000000 0.000000 IC 16.586438 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30469.41 MHz ( 1.016350 cm-1) @ Nuclear repulsion energy : 7.941176470588 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 0.80363322 2.04263176 6.81348616 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.13 seconds Total CPU time used in HERMIT: 4.42 seconds Total wall time used in HERMIT: 1.12 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 -26.383016 -2.485036 -1.599388 -0.728480 -0.183492 -0.109788 Huckel EWMO eigenvalues for symmetry : 2 -0.734363 -0.125637 Huckel EWMO eigenvalues for symmetry : 3 -0.734363 -0.125637 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:05:31 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 1.16 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -106.870605684 1.83D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975123 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.949645564 9.82D-01 -7.90D-02 4 1 1 0 Virial theorem: -V/T = 2.017563 @ MULPOP Li 0.62; F -0.62; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.977610153 8.01D-02 -2.80D-02 4 1 1 0 Virial theorem: -V/T = 2.002351 @ MULPOP Li 0.63; F -0.63; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.978213964 2.25D-02 -6.04D-04 4 1 1 0 Virial theorem: -V/T = 2.001199 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.978269471 4.07D-03 -5.55D-05 4 1 1 0 Virial theorem: -V/T = 2.001399 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.978273184 9.51D-04 -3.71D-06 4 1 1 0 Virial theorem: -V/T = 2.001388 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.978273347 2.14D-04 -1.62D-07 4 1 1 0 Virial theorem: -V/T = 2.001387 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.978273352 5.71D-05 -5.92D-09 4 1 1 0 Virial theorem: -V/T = 2.001390 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.978273353 8.16D-06 -6.59D-10 4 1 1 0 Virial theorem: -V/T = 2.001389 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.978273353 1.17D-06 -1.65D-11 4 1 1 0 Virial theorem: -V/T = 2.001389 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 11 -106.978273353 3.54D-07 -3.55D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.978273353160 3.54D-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 -26.09527861 -2.46838932 -1.35063311 -0.46878382 -0.01456755 0.04637019 0.05431037 0.13009075 0.16224760 0.17558812 0.22807121 0.33082719 0.40772498 0.44671999 0.48452277 0.50137720 0.62422480 0.66974633 0.79763133 0.83610835 0.97989843 1.09329451 1.21729300 1.22521129 2 B1 -0.45147878 0.02889519 0.09831064 0.19814992 0.27450719 0.45324106 0.47848801 0.58269078 0.64844780 0.91265624 0.99292086 1.23182852 1.33017049 1.34345093 1.43812109 1.45564265 1.96714541 2.42648538 2.69240760 4.27935800 4.73780218 3 B2 -0.45147878 0.02889519 0.09831064 0.19814992 0.27450719 0.45324106 0.47848801 0.58269078 0.64844780 0.91265624 0.99292086 1.23182852 1.33017049 1.34345093 1.43812109 1.45564265 1.96714541 2.42648538 2.69240760 4.27935800 4.73780218 4 A2 0.16224760 0.44671999 0.50137720 0.97989843 1.21729300 1.22521129 1.33580994 1.95325504 2.04426721 4.82653027 5.66420612 12.15750951 12.16003923 15.21336463 15.50226792 31.70381058 E(LUMO) : -0.01456755 au (symmetry 1) - E(HOMO) : -0.45147878 au (symmetry 2) ------------------------------------------ gap : 0.43691123 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.470 0.910 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.978273353160 @ Nuclear repulsion: 7.941176470588 @ Electronic energy: -114.919449823748 @ Final gradient norm: 0.000000354111 Date and time (Linux) : Wed Jan 22 22:05:32 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 1.0040 -0.0183 0.0074 -0.0040 -0.0417 0.0399 2 Li :s 0.0000 0.0115 0.0277 -0.1093 -0.1326 0.0703 0.0478 3 Li :s 0.0002 0.0248 0.0306 -0.3306 -6.8336 -26.0076 24.9273 4 Li :s 0.0000 -0.0005 0.0301 0.3155 11.9926 46.6756 -44.1701 5 Li :s -0.0000 0.0001 -0.0013 -0.0094 -1.9612 -4.7011 4.8248 6 Li :pz 0.0000 -0.0224 0.0122 -0.0485 0.0276 -0.0308 0.0130 7 Li :pz 0.0002 0.0422 0.0290 -0.0928 0.1153 0.2294 0.2602 8 Li :pz -0.0000 0.0032 0.0052 0.0189 0.1025 -1.1224 -0.4803 9 Li :pz 0.0000 -0.0008 -0.0007 0.0046 0.3694 1.1371 0.9366 10 Li :dxx 0.0000 -0.0003 -0.0016 0.0022 0.0251 0.0757 0.0031 11 Li :dyy 0.0000 -0.0003 -0.0016 0.0022 0.0251 0.0757 0.0031 12 Li :dzz -0.0000 -0.0017 0.0038 -0.0070 -0.0091 0.0010 -0.1566 13 Li :dxx -0.0001 -0.0055 -0.0078 0.0287 -0.1172 -0.3781 0.0043 14 Li :dyy -0.0001 -0.0055 -0.0078 0.0287 -0.1172 -0.3781 0.0043 15 Li :dzz 0.0002 -0.0074 0.0046 -0.0237 0.0359 0.0213 0.7611 16 Li :dxx -0.0000 -0.0002 -0.0045 -0.0443 -1.2985 -5.0511 4.9448 17 Li :dyy -0.0000 -0.0002 -0.0045 -0.0443 -1.2985 -5.0511 4.9448 18 Li :dzz -0.0000 -0.0001 -0.0010 -0.0167 -1.3735 -5.1713 4.6000 19 Li :fxxz 0.0000 -0.0027 -0.0015 0.0077 -0.0011 -0.0158 -0.0102 20 Li :fyyz 0.0000 -0.0027 -0.0015 0.0077 -0.0011 -0.0158 -0.0102 22 Li :fxxz -0.0000 -0.0038 -0.0018 -0.0014 0.0044 0.0216 0.0139 23 Li :fyyz -0.0000 -0.0038 -0.0018 -0.0014 0.0044 0.0216 0.0139 24 Li :fzzz 0.0000 -0.0036 0.0006 0.0071 0.0054 0.0425 0.0292 25 Li :g500 0.0000 0.0002 0.0003 -0.0016 0.0060 0.0174 0.0096 26 Li :g500 0.0000 0.0005 0.0005 -0.0032 0.0120 0.0348 0.0192 27 Li :g500 -0.0000 0.0008 -0.0004 0.0017 0.0006 0.0075 -0.0367 28 Li :g500 0.0000 0.0002 0.0003 -0.0016 0.0060 0.0174 0.0096 29 Li :g500 -0.0000 0.0008 -0.0004 0.0017 0.0006 0.0075 -0.0367 30 Li :g500 -0.0000 0.0004 0.0005 0.0015 -0.0054 -0.0063 -0.0434 31 F :s 1.0018 -0.0001 -0.0083 0.0000 0.0000 -0.0009 -0.0004 32 F :s 0.0068 0.0095 0.9401 0.0574 0.0205 -0.0330 -0.0385 33 F :s 0.0000 -0.0000 0.0091 0.0052 0.0011 0.0117 0.0065 34 F :s -0.0025 -0.0010 -0.0134 -0.0016 0.0081 0.0453 0.0364 35 F :s -0.0035 0.0026 -0.0130 0.0292 -0.0261 -0.2947 -0.2320 36 F :pz -0.0021 -0.0065 -0.0175 0.9113 -0.0340 0.0295 -0.0096 37 F :pz 0.0011 0.0019 0.0026 0.0001 0.0053 0.0197 0.0150 38 F :pz 0.0011 -0.0061 -0.0119 -0.0400 -0.0226 -0.0911 -0.0676 39 F :pz 0.0006 0.0002 0.0109 0.0544 0.0142 0.1230 0.0938 46 F :dxx 0.0002 -0.0003 0.0065 0.0032 0.0015 0.0171 0.0123 47 F :dyy 0.0002 -0.0003 0.0065 0.0032 0.0015 0.0171 0.0123 48 F :dzz 0.0002 0.0011 0.0082 -0.0030 0.0024 0.0161 0.0106 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0444 0.0000 0.0805 -0.0057 0.0411 -0.0004 0.0000 2 Li :s 0.0507 0.0000 0.3320 -0.0649 0.0353 0.2679 0.0000 3 Li :s 27.4655 -0.0000 58.8853 11.4844 44.4139 -56.0314 -0.0000 4 Li :s -48.0229 0.0000-101.1006 -18.8367 -76.3209 98.8442 0.0000 5 Li :s 3.7176 -0.0000 6.5864 1.3535 3.9811 -4.6903 -0.0000 6 Li :pz -0.0288 -0.0000 -0.0375 -0.0097 0.0950 -0.0049 -0.0000 7 Li :pz 0.2365 0.0000 -0.8533 1.9366 1.2170 1.5217 0.0000 8 Li :pz -1.5793 0.0000 1.3842 -2.2426 -1.6638 -1.1194 0.0000 9 Li :pz 0.9187 -0.0000 -0.5752 0.7276 0.5339 0.3106 -0.0000 10 Li :dxx -0.1521 0.3928 -0.0525 0.2528 -0.1462 -0.3486 0.8424 11 Li :dyy -0.1521 -0.3928 -0.0525 0.2528 -0.1462 -0.3486 -0.8424 12 Li :dzz 0.1821 -0.0000 -0.0948 -0.5004 0.5042 0.1522 -0.0000 13 Li :dxx 0.6979 -1.7600 0.3217 -1.2110 0.7773 1.4549 -3.9072 14 Li :dyy 0.6979 1.7600 0.3217 -1.2110 0.7773 1.4549 3.9072 15 Li :dzz -0.8106 0.0000 0.4541 3.0101 -2.3457 -0.2150 0.0000 16 Li :dxx 5.1415 0.8927 11.7862 2.5751 9.0834 -12.6408 0.8429 17 Li :dyy 5.1415 -0.8927 11.7862 2.5751 9.0834 -12.6408 -0.8429 18 Li :dzz 6.0357 -0.0000 11.6126 1.0519 9.8891 -12.1053 -0.0000 19 Li :fxxz -0.0270 0.0161 0.0327 -0.0380 -0.0484 -0.0267 -0.0734 20 Li :fyyz -0.0270 -0.0161 0.0327 -0.0380 -0.0484 -0.0267 0.0734 21 Li :fzzz -0.0227 0.0000 0.0232 0.0377 -0.0375 0.0172 0.0000 22 Li :fxxz 0.0789 -0.0501 -0.0717 -0.1016 0.1274 -0.1281 0.2858 23 Li :fyyz 0.0789 0.0501 -0.0717 -0.1016 0.1274 -0.1281 -0.2858 24 Li :fzzz 0.0487 -0.0000 -0.0935 0.2465 0.1527 0.3197 -0.0000 25 Li :g500 -0.0421 0.1342 -0.0002 0.0891 -0.0433 -0.1287 0.2940 26 Li :g500 -0.0842 -0.0000 -0.0003 0.1781 -0.0865 -0.2574 -0.0000 27 Li :g500 0.0290 0.1335 -0.0142 -0.1124 0.1417 -0.1106 0.2897 28 Li :g500 -0.0421 -0.1342 -0.0002 0.0891 -0.0433 -0.1287 -0.2940 29 Li :g500 0.0290 -0.1335 -0.0142 -0.1124 0.1417 -0.1106 -0.2897 30 Li :g500 0.0709 -0.0000 -0.0187 -0.1504 0.1943 0.0693 -0.0000 31 F :s -0.0018 0.0000 0.0018 -0.0038 -0.0051 -0.0127 0.0000 32 F :s 0.0499 0.0000 -0.0075 0.1224 -0.1273 -0.0952 0.0000 33 F :s 0.0186 -0.0000 -0.0248 0.0878 0.0474 0.1615 -0.0000 34 F :s -0.0301 -0.0000 -0.0607 0.4667 0.0032 0.4184 -0.0000 35 F :s 0.0627 -0.0000 0.4117 -2.7170 -0.4630 -3.1057 -0.0000 36 F :pz -0.0777 -0.0000 0.0659 0.0462 0.1495 0.0700 -0.0000 37 F :pz -0.0197 -0.0000 -0.0267 0.0992 -0.0272 0.0288 0.0000 38 F :pz 0.0939 0.0000 0.1176 -0.4724 0.1254 -0.1404 0.0000 39 F :pz -0.1085 0.0000 -0.1405 1.1988 0.0451 0.9602 0.0000 43 F :dxx 0.0009 0.0003 -0.0018 0.0077 0.0033 0.0125 -0.0000 44 F :dyy 0.0009 -0.0003 -0.0018 0.0077 0.0033 0.0125 0.0000 45 F :dzz 0.0018 -0.0000 -0.0019 0.0042 0.0041 0.0112 -0.0000 46 F :dxx 0.0038 0.0025 -0.0264 0.1519 0.0359 0.1954 -0.0038 47 F :dyy 0.0038 -0.0025 -0.0264 0.1519 0.0359 0.1954 0.0038 48 F :dzz 0.0135 0.0000 -0.0311 0.1074 0.0440 0.1709 0.0000 52 F :fxxz -0.0082 0.0002 -0.0112 0.0468 -0.0095 0.0157 0.0004 53 F :fyyz -0.0082 -0.0002 -0.0112 0.0468 -0.0095 0.0157 -0.0004 54 F :fzzz -0.0101 -0.0000 -0.0117 0.0495 -0.0131 0.0148 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0165 -0.0178 -0.0676 -0.0300 -0.1084 -0.0318 -0.0000 2 Li :px -0.0382 -0.1655 0.2856 0.0458 -1.6600 -0.1890 0.0000 3 Li :px -0.0367 0.4589 -2.0613 -0.6985 2.7548 0.1885 0.0000 4 Li :px 0.0035 -1.2173 1.3155 0.2693 -0.9638 -0.0519 -0.0000 5 Li :dxz -0.0199 0.1207 0.1644 -0.8261 -0.2220 1.4646 0.0000 6 Li :dxz 0.0353 -0.5249 -0.6906 3.7275 1.1313 -6.7507 0.0000 7 Li :dxz -0.0419 0.2784 0.4933 -1.7940 -0.2667 1.5164 0.0000 8 Li :fxxx 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 -0.0804 9 Li :fxyy 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 0.2413 10 Li :fxzz -0.0043 0.0091 -0.0257 -0.0498 0.0768 -0.1273 0.0000 11 Li :fxxx 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 0.2620 12 Li :fxyy 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 -0.7861 13 Li :fxzz -0.0059 -0.0192 0.0580 0.1195 -0.1920 0.5419 0.0000 14 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 -0.0074 15 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 0.0223 16 Li :g500 -0.0053 0.0415 0.0539 -0.2870 -0.0802 0.5147 -0.0000 17 F :px -0.9227 0.0579 0.0757 0.1866 0.0631 0.0236 0.0000 18 F :px 0.0045 -0.0022 0.0007 0.0582 -0.0026 -0.0101 0.0000 19 F :px 0.0183 0.0103 -0.0047 -0.2864 0.0151 0.0355 -0.0000 20 F :px -0.0651 0.0043 0.0134 0.1793 0.0238 -0.1405 -0.0000 23 F :dxz 0.0079 0.0025 0.0030 -0.0164 0.0073 0.0223 0.0000 27 F :fxxx -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 -0.0000 28 F :fxyy -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 0.0001 29 F :fxzz -0.0035 -0.0014 0.0007 0.0330 -0.0032 -0.0001 -0.0000 Orbital 8 9 10 11 1 Li :px 0.1157 -0.3228 0.0071 -0.0540 2 Li :px 0.3227 0.2934 -0.4529 -0.0885 3 Li :px 0.5119 -2.3280 -0.1694 -0.0390 4 Li :px -0.1461 0.6306 0.0458 0.0048 5 Li :dxz -1.2679 -0.1659 -0.3706 -3.0890 6 Li :dxz 5.8628 1.1315 0.8529 11.6244 7 Li :dxz -0.7804 -0.1427 -0.7070 -1.3094 8 Li :fxxx 0.0952 -0.1527 0.0222 -0.0194 9 Li :fxyy 0.0952 -0.1527 0.0222 -0.0194 10 Li :fxzz -0.2215 -0.2445 -0.1125 0.1671 11 Li :fxxx -0.3032 0.4197 0.0712 0.0344 12 Li :fxyy -0.3032 0.4197 0.0712 0.0344 13 Li :fxzz 0.7809 0.7329 -0.5341 0.0919 14 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617 15 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617 16 Li :g500 -0.4408 -0.0719 -0.1796 -1.0741 17 F :px -0.2668 -0.0826 -0.4035 0.1573 18 F :px -0.1142 -0.0381 0.9359 -0.2721 19 F :px 0.4700 0.1488 -4.2480 1.2181 20 F :px -0.8660 -0.3295 3.1627 -0.8445 23 F :dxz -0.0228 -0.0059 -0.0560 0.0001 24 F :fxxx -0.0008 0.0000 0.0185 -0.0046 25 F :fxyy -0.0008 0.0000 0.0185 -0.0046 26 F :fxzz -0.0026 -0.0012 0.0165 -0.0046 27 F :fxxx -0.0477 -0.0152 0.4311 -0.1210 28 F :fxyy -0.0477 -0.0152 0.4311 -0.1210 29 F :fxzz -0.0394 -0.0108 0.4394 -0.1249 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0165 -0.0178 -0.0676 -0.0300 -0.1084 -0.0318 0.0000 2 Li :py -0.0382 -0.1655 0.2856 0.0458 -1.6600 -0.1890 -0.0000 3 Li :py -0.0367 0.4589 -2.0613 -0.6985 2.7548 0.1885 -0.0000 4 Li :py 0.0035 -1.2173 1.3155 0.2693 -0.9638 -0.0519 0.0000 5 Li :dyz -0.0199 0.1207 0.1644 -0.8261 -0.2220 1.4646 -0.0000 6 Li :dyz 0.0353 -0.5249 -0.6906 3.7275 1.1313 -6.7507 -0.0000 7 Li :dyz -0.0419 0.2784 0.4933 -1.7940 -0.2667 1.5164 -0.0000 8 Li :fxxy 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 0.2413 9 Li :fyyy 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 -0.0804 10 Li :fyzz -0.0043 0.0091 -0.0257 -0.0498 0.0768 -0.1273 -0.0000 11 Li :fxxy 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 -0.7861 12 Li :fyyy 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 0.2620 13 Li :fyzz -0.0059 -0.0192 0.0580 0.1195 -0.1920 0.5419 -0.0000 14 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 0.0223 15 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 -0.0074 16 Li :g500 -0.0053 0.0415 0.0539 -0.2870 -0.0802 0.5147 0.0000 17 F :py -0.9227 0.0579 0.0757 0.1866 0.0631 0.0236 -0.0000 18 F :py 0.0045 -0.0022 0.0007 0.0582 -0.0026 -0.0101 -0.0000 19 F :py 0.0183 0.0103 -0.0047 -0.2864 0.0151 0.0355 0.0000 20 F :py -0.0651 0.0043 0.0134 0.1793 0.0238 -0.1405 0.0000 23 F :dyz 0.0079 0.0025 0.0030 -0.0164 0.0073 0.0223 -0.0000 27 F :fxxy -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 0.0001 28 F :fyyy -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 -0.0000 29 F :fyzz -0.0035 -0.0014 0.0007 0.0330 -0.0032 -0.0001 0.0000 Orbital 8 9 10 11 1 Li :py 0.1157 -0.3228 0.0071 -0.0540 2 Li :py 0.3227 0.2934 -0.4529 -0.0885 3 Li :py 0.5119 -2.3280 -0.1694 -0.0390 4 Li :py -0.1461 0.6306 0.0458 0.0048 5 Li :dyz -1.2679 -0.1659 -0.3706 -3.0890 6 Li :dyz 5.8628 1.1315 0.8529 11.6244 7 Li :dyz -0.7804 -0.1427 -0.7070 -1.3094 8 Li :fxxy 0.0952 -0.1527 0.0222 -0.0194 9 Li :fyyy 0.0952 -0.1527 0.0222 -0.0194 10 Li :fyzz -0.2215 -0.2445 -0.1125 0.1671 11 Li :fxxy -0.3032 0.4197 0.0712 0.0344 12 Li :fyyy -0.3032 0.4197 0.0712 0.0344 13 Li :fyzz 0.7809 0.7329 -0.5341 0.0919 14 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617 15 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617 16 Li :g500 -0.4408 -0.0719 -0.1796 -1.0741 17 F :py -0.2668 -0.0826 -0.4035 0.1573 18 F :py -0.1142 -0.0381 0.9359 -0.2721 19 F :py 0.4700 0.1488 -4.2480 1.2181 20 F :py -0.8660 -0.3295 3.1627 -0.8445 23 F :dyz -0.0228 -0.0059 -0.0560 0.0001 24 F :fxxy -0.0008 0.0000 0.0185 -0.0046 25 F :fyyy -0.0008 0.0000 0.0185 -0.0046 26 F :fyzz -0.0026 -0.0012 0.0165 -0.0046 27 F :fxxy -0.0477 -0.0152 0.4311 -0.1210 28 F :fyyy -0.0477 -0.0152 0.4311 -0.1210 29 F :fyzz -0.0394 -0.0108 0.4394 -0.1249 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.7856 1.6848 0.7649 3.1031 0.0802 0.0000 0.2648 2 Li :dxy -3.5200 -7.8145 -3.6278 -11.5344 -0.3107 -0.0000 -0.9658 3 Li :dxy 1.7853 1.6858 0.7069 1.4541 0.0355 0.0000 0.1017 4 Li :fxyz 0.0323 -0.1468 0.3625 -0.1557 0.3170 -0.0000 1.5420 5 Li :fxyz -0.1003 0.5716 -1.1433 0.0854 -0.2313 -0.0000 -1.0179 6 Li :g500 0.2684 0.5879 0.2654 1.0740 0.1343 -0.2887 0.0778 7 Li :g500 0.2684 0.5879 0.2654 1.0740 0.1343 0.2887 0.0778 8 Li :g500 0.2670 0.5793 0.2964 1.0798 -0.5936 0.0000 0.1800 10 F :dxy 0.0007 -0.0000 -0.0037 0.0002 -0.0066 -0.0000 0.0119 11 F :dxy 0.0050 -0.0077 0.0031 0.0034 -0.0749 -0.0000 0.1222 13 F :fxyz 0.0004 0.0007 0.0042 0.0010 -0.0231 0.0000 0.0033 Orbital 8 9 10 1 Li :dxy -0.8327 -0.0690 0.1165 2 Li :dxy 9.9270 0.9599 -0.4560 3 Li :dxy -0.9609 -0.0880 0.0411 4 Li :fxyz 0.0339 -0.2825 0.2045 5 Li :fxyz -0.0019 -0.0713 -0.1018 6 Li :g500 -1.0990 -0.0710 0.0337 7 Li :g500 -1.0990 -0.0710 0.0337 8 Li :g500 -1.0635 -0.4597 0.1408 9 F :dxy -0.0011 0.0031 -0.0233 10 F :dxy -0.0111 0.1148 -0.0239 11 F :dxy -0.1078 1.1747 -0.0036 12 F :fxyz 0.0010 -0.0005 -0.0938 13 F :fxyz -0.0060 0.0099 1.0532 14 F :g500 0.0021 -0.0259 -0.0161 15 F :g500 0.0021 -0.0259 -0.0161 16 F :g500 0.0025 -0.0254 -0.0168 Total CPU time used in SIRIUS : 2.56 seconds Total wall time used in SIRIUS : 0.93 seconds Date and time (Linux) : Wed Jan 22 22:05:32 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 -26.0953 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4684 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 : -107.2888669452100174 Iter. 1: Coupled cluster CC2 energy : -107.2886536116468221 Iter. 2: Coupled cluster CC2 energy : -107.2923475468071928 Iter. 3: Coupled cluster CC2 energy : -107.2938253151456252 Iter. 4: Coupled cluster CC2 energy : -107.2937742810576225 Iter. 5: Coupled cluster CC2 energy : -107.2937513460974515 Iter. 6: Coupled cluster CC2 energy : -107.2938073005498012 Iter. 7: Coupled cluster CC2 energy : -107.2938179673014787 Iter. 8: Coupled cluster CC2 energy : -107.2938140226818859 Iter. 9: Coupled cluster CC2 energy : -107.2938137286479474 Iter. 10: Coupled cluster CC2 energy : -107.2938132992602078 Iter. 11: Coupled cluster CC2 energy : -107.2938130732774624 Iter. 12: Coupled cluster CC2 energy : -107.2938131330225957 Iter. 13: Coupled cluster CC2 energy : -107.2938131459469844 Iter. 14: Coupled cluster CC2 energy : -107.2938131126500139 Iter. 15: Coupled cluster CC2 energy : -107.2938131099758579 CC2 energy converged to within 0.10D-07 is -107.293813109976 Final 2-norm of the CC vector function: 2.65775768D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9782733532 Total MP2 energy: -107.2888669452 Total CC2 energy: -107.2938131100 +--------------------------------------------+ ! 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.113 Start vector guessed from diagonal ... selected element no.144 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1953189810 5.3148998345 2 0.2400147600 6.5311338507 3 0.2433092593 6.6207817380 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.098494129013986 @@ 1 2 -107.053798349963870 @@ 1 3 -107.050503850627038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1056 % Double Excitation Contribution : 8.8944 % ||T1||/||T2|| : 3.2005 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 | | 0.850300 | | 1 1 | 2 2 | 58 | | -0.380036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.065755 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.081748 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.060334 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.081748 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.060334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.190899 Printed all double excitations greater than 0.059647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3077 % Double Excitation Contribution : 8.6923 % ||T1||/||T2|| : 3.2410 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 | | -0.573800 | | 2 2 | 2 1 | 114 | | -0.315373 | | 3 3 | 1 1 | 144 | | 0.573800 | | 3 3 | 2 1 | 145 | | 0.315373 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.070745 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.070745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.191110 Printed all double excitations greater than 0.058966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1396 % Double Excitation Contribution : 9.8604 % ||T1||/||T2|| : 3.0235 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 | | 0.587467 | | 2 2 | 2 1 | 114 | | 0.297840 | | 3 3 | 1 1 | 144 | | 0.587467 | | 3 3 | 2 1 | 145 | | 0.297840 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.071238 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.063134 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.071238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.189884 Printed all double excitations greater than 0.062802 -------------------------- 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.113 Start vector guessed from diagonal ... selected element no.144 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1940247728 5.2796826398 2 0.2369090535 6.4466232777 3 0.2394570980 6.5159590946 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.099788337143906 @@ 1 2 -107.056904056472177 @@ 1 3 -107.054356012009649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6078 % Double Excitation Contribution (+/-): 1.2166 % / 2.1756 % ||T1||/||T2|| : 5.3366 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 | | 0.865849 | | 1 1 | 2 2 | 58 | | -0.395469 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.038314 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.041492 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.038314 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.041492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9228 % Double Excitation Contribution (+/-): 1.2453 % / 1.8318 % ||T1||/||T2|| : 5.6123 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 | | 0.576937 | | 2 2 | 2 1 | 114 | | 0.330842 | | 3 3 | 1 1 | 144 | | 0.576937 | | 3 3 | 2 1 | 145 | | 0.330842 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.007253 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.008521 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.009550 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.007604 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007542 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.011302 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.007033 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007175 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.012793 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.013408 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.007261 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009709 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010364 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.015798 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.016564 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.008976 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.009448 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.018127 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019273 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009566 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010155 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.011388 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.012068 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.007269 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007613 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.013339 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.014483 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007311 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007929 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.014026 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.014931 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008014 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008453 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.007147 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007418 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.007253 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.008521 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009550 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.007604 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007542 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.011302 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.007033 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.007175 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.012793 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.013408 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.007261 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009709 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010364 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.015798 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.016564 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.008976 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.009448 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.018127 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.019273 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009566 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010155 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.011388 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.012068 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.007269 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.007613 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.013339 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.014483 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007311 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007929 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.014026 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.014931 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008014 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008453 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | -0.007147 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.007418 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009889 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.029105 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008920 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023107 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021882 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007769 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007467 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007332 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013162 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012786 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011255 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.028014 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.022345 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008586 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.028219 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.025275 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.009960 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.007696 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018529 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020114 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.017269 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.019096 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.022345 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008586 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.016734 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.015916 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.011404 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007476 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010258 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011082 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008500 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.009740 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.028219 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.025275 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.015916 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.011404 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010006 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.009960 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.007696 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.007476 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018529 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.020114 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010258 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011082 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.017269 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.019096 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008500 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.009740 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009889 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.029105 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.008920 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023107 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.021882 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.007769 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007467 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007332 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.013162 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012786 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.011255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.007017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7854 % Double Excitation Contribution (+/-): 0.9832 % / 2.2313 % ||T1||/||T2|| : 5.4871 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 | | 0.587020 | | 2 2 | 2 1 | 114 | | 0.325639 | | 3 3 | 1 1 | 144 | | -0.587020 | | 3 3 | 2 1 | 145 | | -0.325639 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.007482 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.008672 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.009781 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.007757 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008968 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.010154 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.012766 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.013979 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.007488 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009840 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010654 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.015920 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.017109 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.008648 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.009579 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.018412 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019786 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009350 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010148 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.011556 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.012367 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007616 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.013597 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.014809 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007200 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007868 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.014303 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.015245 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007907 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008371 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.007303 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007550 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.007482 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.008672 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.009781 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | 0.007757 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.008968 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010154 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.012766 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.013979 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.007488 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.009840 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.010654 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.015920 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.017109 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.008648 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.009579 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.018412 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.019786 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.009350 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.010148 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.011556 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.012367 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007616 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.013597 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.014809 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.007200 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007868 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014303 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015245 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007907 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008371 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | 0.007303 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.007550 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.010393 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.030161 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009223 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023684 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022356 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007932 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007606 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007472 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013364 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012762 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011137 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.031172 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.008419 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.024692 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.024466 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.031131 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.007407 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.011001 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019322 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020367 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.018182 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.019004 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.008419 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.024692 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.018292 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010838 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.017067 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008151 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010470 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010903 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008936 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.009084 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.024466 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.031131 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010838 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.017067 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.010290 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.007407 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.011001 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008151 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.019322 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020367 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010470 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.010903 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.018182 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.019004 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.008936 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.009084 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.010393 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.030161 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.009223 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023684 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.022356 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.007932 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007606 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.007472 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013364 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012762 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.011137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.196759 Printed all double excitations greater than 0.007172 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1784989953 4.8572047409 2 0.2571949214 6.9986298224 3 0.2595304806 7.0621836214 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.115314114723517 @@ 2 2 -107.036618188599405 @@ 2 3 -107.034282629391981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8727 % Double Excitation Contribution : 9.1273 % ||T1||/||T2|| : 3.1553 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 | | 0.847643 | | 1 2 | 2 1 | 64 | | -0.377292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | -0.060678 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.094927 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.068294 | | 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.062166 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.082184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.190654 Printed all double excitations greater than 0.060423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2721 % Double Excitation Contribution : 8.7279 % ||T1||/||T2|| : 3.2338 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 | | 0.804837 | | 2 1 | 2 2 | 33 | | 0.455568 | | 2 1 | 3 2 | 34 | | 0.192986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079985 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.078264 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.062875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.191073 Printed all double excitations greater than 0.059086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2359 % Double Excitation Contribution : 8.7641 % ||T1||/||T2|| : 3.2265 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 | | -0.203909 | | 1 2 | 2 1 | 64 | | -0.208777 | | 1 2 | 3 1 | 65 | | -0.818843 | | 1 2 | 4 1 | 66 | | 0.287980 | | 1 2 | 7 1 | 69 | | 0.249882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | -0.064203 | | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.079718 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.093556 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.064835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059208 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1781258401 4.8470506717 2 0.2564358067 6.9779732609 3 0.2575535247 7.0083879152 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.115687269910183 @@ 2 2 -107.037377303289261 @@ 2 3 -107.036259585277065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5975 % Double Excitation Contribution (+/-): 1.0987 % / 2.3038 % ||T1||/||T2|| : 5.3282 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 | | 0.868622 | | 1 2 | 2 1 | 64 | | -0.390999 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.047617 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.038552 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.042054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196568 Printed all double excitations greater than 0.036892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7336 % Double Excitation Contribution (+/-): 1.0865 % / 2.1799 % ||T1||/||T2|| : 5.4419 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 | | -0.331215 | | 2 1 | 1 2 | 32 | | 0.746583 | | 2 1 | 2 2 | 33 | | 0.431482 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036262 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9251 Printed all single excitations greater than 0.196706 Printed all double excitations greater than 0.036147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7041 % Double Excitation Contribution (+/-): 1.0759 % / 2.2200 % ||T1||/||T2|| : 5.4167 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 | | -0.202898 | | 1 2 | 3 1 | 65 | | -0.756849 | | 1 2 | 4 1 | 66 | | 0.279572 | | 1 2 | 7 1 | 69 | | 0.256936 | | 2 1 | 1 2 | 32 | | -0.336506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.036692 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.040937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.196676 Printed all double excitations greater than 0.036309 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1784989953 4.8572047409 2 0.2571949214 6.9986298224 3 0.2595304806 7.0621836214 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.115314114723546 @@ 3 2 -107.036618188599391 @@ 3 3 -107.034282629392024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8727 % Double Excitation Contribution : 9.1273 % ||T1||/||T2|| : 3.1553 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 | | 0.847643 | | 1 3 | 2 1 | 80 | | -0.377292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.082184 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | -0.060678 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.094927 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.068294 | | 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.062166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.190654 Printed all double excitations greater than 0.060423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2721 % Double Excitation Contribution : 8.7279 % ||T1||/||T2|| : 3.2338 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 | | 0.804837 | | 3 1 | 2 2 | 33 | | 0.455568 | | 3 1 | 3 2 | 34 | | 0.192986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.078264 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079985 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.062875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.191073 Printed all double excitations greater than 0.059086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2359 % Double Excitation Contribution : 8.7641 % ||T1||/||T2|| : 3.2265 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 | | -0.203909 | | 1 3 | 2 1 | 80 | | -0.208777 | | 1 3 | 3 1 | 81 | | -0.818843 | | 1 3 | 4 1 | 82 | | 0.287980 | | 1 3 | 7 1 | 85 | | 0.249882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | -0.064203 | | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.079718 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.093556 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.064835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059208 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1781258401 4.8470506717 2 0.2564358067 6.9779732609 3 0.2575535247 7.0083879152 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.115687269910211 @@ 3 2 -107.037377303289247 @@ 3 3 -107.036259585277051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5975 % Double Excitation Contribution (+/-): 1.0987 % / 2.3038 % ||T1||/||T2|| : 5.3282 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 | | 0.868622 | | 1 3 | 2 1 | 80 | | -0.390999 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.042054 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.047617 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.038552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196568 Printed all double excitations greater than 0.036892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7336 % Double Excitation Contribution (+/-): 1.0865 % / 2.1799 % ||T1||/||T2|| : 5.4419 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 | | -0.331215 | | 3 1 | 1 2 | 32 | | 0.746583 | | 3 1 | 2 2 | 33 | | 0.431482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036222 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9251 Printed all single excitations greater than 0.196706 Printed all double excitations greater than 0.036147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7041 % Double Excitation Contribution (+/-): 1.0759 % / 2.2200 % ||T1||/||T2|| : 5.4167 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 | | -0.202898 | | 1 3 | 3 1 | 81 | | -0.756849 | | 1 3 | 4 1 | 82 | | 0.279572 | | 1 3 | 7 1 | 85 | | 0.256936 | | 3 1 | 1 2 | 32 | | -0.336506 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.036692 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.040937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.196676 Printed all double excitations greater than 0.036309 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2400148496 6.5311362878 2 0.2412356190 6.5643551132 3 0.3068424450 8.3496076618 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.053798260403539 @@ 4 2 -107.052577490996327 @@ 4 3 -106.986970665014226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9552 % Double Excitation Contribution : 9.0448 % ||T1||/||T2|| : 3.1711 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 | | 0.572711 | | 2 3 | 2 1 | 65 | | 0.314778 | | 3 2 | 1 1 | 33 | | 0.572673 | | 3 2 | 2 1 | 34 | | 0.314757 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.064747 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.064751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.190741 Printed all double excitations greater than 0.060149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2161 % Double Excitation Contribution : 8.7839 % ||T1||/||T2|| : 3.2225 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 | | 0.575936 | | 2 3 | 2 1 | 65 | | 0.312556 | | 3 2 | 1 1 | 33 | | -0.575810 | | 3 2 | 2 1 | 34 | | -0.312486 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.064345 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.064360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.191014 Printed all double excitations greater than 0.059275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6285 % Double Excitation Contribution : 9.3715 % ||T1||/||T2|| : 3.1098 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 | | -0.335151 | | 2 3 | 2 1 | 65 | | 0.558250 | | 3 2 | 1 1 | 33 | | -0.335041 | | 3 2 | 2 1 | 34 | | 0.558061 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.062577 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.062600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.190398 Printed all double excitations greater than 0.061226 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2394557934 6.5159235945 2 0.2410592880 6.5595569038 3 0.3067867801 8.3480929451 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.054357316613732 @@ 4 2 -107.052753821953715 @@ 4 3 -106.987026329830258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7854 % Double Excitation Contribution (+/-): 0.9833 % / 2.2314 % ||T1||/||T2|| : 5.4871 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 | | 0.587006 | | 2 3 | 2 1 | 65 | | 0.325688 | | 3 2 | 1 1 | 33 | | 0.587001 | | 3 2 | 2 1 | 34 | | 0.325686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.007482 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.014302 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.015244 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.007302 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.007549 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007566 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009520 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016128 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.008671 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009779 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.007756 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016520 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018558 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032524 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.010756 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.023407 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.022054 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.007784 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007371 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007370 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012514 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.010862 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008775 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.010842 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014311 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008968 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.010154 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.012764 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.013977 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.009839 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010653 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.015921 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.017109 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.018414 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.019788 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.011557 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012368 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.013597 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.014810 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014649 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008415 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016521 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.024465 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028763 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.007408 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.009469 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.019323 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020647 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.018182 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.019305 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007490 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008649 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009580 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009351 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010150 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007618 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007201 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007870 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007909 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008373 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010471 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011154 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008938 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.009365 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008967 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010153 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.012764 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.013977 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009840 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010654 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.015921 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017110 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018415 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019788 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016518 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018558 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032525 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.010756 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023408 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.022054 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.007784 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007371 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007370 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007490 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008650 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009581 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009352 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010151 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007618 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007202 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007870 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007909 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008373 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009520 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016127 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012515 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010863 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.011557 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012368 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.013597 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014810 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014302 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015244 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007301 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007549 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008415 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024466 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010842 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.007409 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.018182 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008939 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007482 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.008671 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009779 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.007756 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014648 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016521 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.028764 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.009469 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020648 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.019305 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008775 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014311 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011155 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009365 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007566 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019323 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 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 : 6.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6566 % Double Excitation Contribution (+/-): 1.0107 % / 2.3327 % ||T1||/||T2|| : 5.3768 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 | | 0.592710 | | 2 3 | 2 1 | 65 | | 0.321547 | | 3 2 | 1 1 | 33 | | -0.592624 | | 3 2 | 2 1 | 34 | | -0.321504 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.007568 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014463 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015416 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007382 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007633 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009897 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010649 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016465 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.008768 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.009890 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.007842 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.018951 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019901 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.033378 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011117 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023750 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.022330 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.007886 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007456 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.007456 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012472 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010763 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009188 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011079 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014373 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.009093 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.010286 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.012938 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.014153 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009968 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.010784 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.016120 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.017311 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.018640 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.020024 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.011685 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.012503 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.013756 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.014983 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.015166 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008756 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017022 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.025250 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.029298 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007637 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009637 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019836 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020800 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.018493 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.019473 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.007428 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.008588 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.009497 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.009269 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.010049 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007549 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007791 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007828 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008286 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010696 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010955 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008897 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.009202 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009093 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010287 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.012939 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.014154 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009969 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010786 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.016123 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017315 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.018644 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020028 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.018952 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019903 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033383 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011119 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023755 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.022333 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.007887 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007456 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007457 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007429 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008589 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009498 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009270 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.010050 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007550 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007792 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007830 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008287 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010650 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016467 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012474 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010765 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.011686 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012505 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.013758 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014985 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014464 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015418 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007382 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007634 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008756 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.025254 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011081 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.007639 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.018495 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008899 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007569 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.008768 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009891 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.007843 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015167 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017024 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029302 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.009639 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020804 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.019476 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009189 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014375 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010956 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009203 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009899 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019839 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196628 Printed all double excitations greater than 0.007314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3671 % Double Excitation Contribution (+/-): 1.1859 % / 2.4471 % ||T1||/||T2|| : 5.1503 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 | | -0.349703 | | 2 3 | 2 1 | 65 | | 0.572297 | | 3 2 | 1 1 | 33 | | -0.349494 | | 3 2 | 2 1 | 34 | | 0.571955 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008699 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009339 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | -0.008449 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.009555 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.018008 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017505 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.031760 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010518 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.011103 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.013249 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.021903 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.014669 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.014705 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.022917 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.021377 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007727 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.016159 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015557 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.024763 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.028050 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009424 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.008409 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.008783 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009866 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010296 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012019 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012869 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008610 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009371 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.009721 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023880 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.011586 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018763 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.019313 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007673 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011917 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.012843 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.012070 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.013035 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.008855 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.009910 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.012460 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.013672 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.009309 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.010509 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.015453 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.016894 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.017958 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.019368 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.011597 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.012478 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.013406 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.014666 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.014143 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.015066 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.018704 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020272 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.017423 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.018702 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.008414 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.008788 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009874 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.010304 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012028 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012878 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011109 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.013253 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021917 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.014678 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.014712 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.008861 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.009917 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.012466 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.013679 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.009314 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.010515 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.015464 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.016907 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.017972 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.019383 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.011605 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.012487 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.013414 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.014676 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.014151 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.015074 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017514 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.031777 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010525 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.022934 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.021390 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007731 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008614 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009375 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008703 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009343 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | -0.008453 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.009559 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023892 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.016168 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018776 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.024776 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.007679 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012075 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.017433 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009726 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.011590 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019326 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.012851 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.013041 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015565 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.028065 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009431 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020287 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.018714 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.018017 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011926 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.018717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.007624 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 : -107.2938131099758579 Iter. 1: Coupled cluster CCSD energy : -107.2769985296039721 Iter. 2: Coupled cluster CCSD energy : -107.2807547478899153 Iter. 3: Coupled cluster CCSD energy : -107.2830486401448695 Iter. 4: Coupled cluster CCSD energy : -107.2828072825038532 Iter. 5: Coupled cluster CCSD energy : -107.2826956785775963 Iter. 6: Coupled cluster CCSD energy : -107.2826746947470440 Iter. 7: Coupled cluster CCSD energy : -107.2826634572564473 Iter. 8: Coupled cluster CCSD energy : -107.2826557222363562 Iter. 9: Coupled cluster CCSD energy : -107.2826565685503653 Iter. 10: Coupled cluster CCSD energy : -107.2826566323001458 Iter. 11: Coupled cluster CCSD energy : -107.2826568245592114 Iter. 12: Coupled cluster CCSD energy : -107.2826568729554282 Iter. 13: Coupled cluster CCSD energy : -107.2826568293041163 Iter. 14: Coupled cluster CCSD energy : -107.2826567935911157 Iter. 15: Coupled cluster CCSD energy : -107.2826567884874152 CCSD energy converged to within 0.10D-07 is -107.282656788487 Final 2-norm of the CC vector function: 1.92715313D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9782733532 Total RSTAR energy: -107.2938131100 Total CCSD energy: -107.2826567885 +--------------------------------------------+ ! 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 0.2372703629 6.4564550069 2 0.2775801573 7.5533403086 3 0.2911999895 7.9239547961 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.045386425574677 @@ 1 2 -107.005076631215402 @@ 1 3 -106.991456798993070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0882 % Double Excitation Contribution : 4.9118 % ||T1||/||T2|| : 4.3999 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 | | 0.842750 | | 1 1 | 2 2 | 58 | | -0.410656 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.050507 | | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | 0.046245 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.046688 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.046688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.195026 Printed all double excitations greater than 0.044325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0234 % Double Excitation Contribution : 4.9766 % ||T1||/||T2|| : 4.3697 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 | | -0.550148 | | 2 2 | 2 1 | 114 | | -0.350855 | | 3 3 | 1 1 | 144 | | 0.550148 | | 3 3 | 2 1 | 145 | | 0.350855 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.044880 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.044880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.194960 Printed all double excitations greater than 0.044616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8941 % Double Excitation Contribution : 5.1059 % ||T1||/||T2|| : 4.3111 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 | | 0.591847 | | 2 2 | 2 1 | 114 | | 0.315474 | | 3 3 | 1 1 | 144 | | 0.591847 | | 3 3 | 2 1 | 145 | | 0.315474 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.011939 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009504 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.016239 | | 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.013084 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.011175 | | 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | -0.014303 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.011806 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.020900 | | 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | 0.011233 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.026457 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.013220 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.017311 | | 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | 0.010326 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | 0.010578 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.021881 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.011237 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.023787 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012840 | | 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | -0.012719 | | 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | 0.009707 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.011939 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009504 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.016239 | | 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | 0.013084 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.011175 | | 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | -0.014303 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011806 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.020900 | | 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | 0.011233 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.026457 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.013220 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.017311 | | 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | 0.010326 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.010578 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.021881 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.011237 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.023787 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.012840 | | 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | -0.012719 | | 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | 0.009707 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.018176 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.031281 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.044873 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.016663 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.038327 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.010329 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.038508 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.014269 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.011921 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.014529 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.014654 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.013516 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.011974 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.025679 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.011667 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.020788 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.018882 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.029505 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.025139 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.035386 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.013071 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.029361 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.029354 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.010499 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.010756 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.010989 | | 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | 0.010633 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.025139 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.019213 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.019787 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.009327 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.015719 | | 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | 0.013933 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.035386 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.019787 | | 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.010283 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.013071 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.009327 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.029361 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.015719 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.029354 | | 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | 0.013933 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.010499 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.010756 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.010989 | | 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.010633 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.018176 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.031281 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.044873 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.016663 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.038327 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.010329 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.038508 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.014269 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.011921 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.014529 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.014654 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.013516 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.011974 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.025679 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.011667 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.020788 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.018882 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.012058 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.012058 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.012058 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.012058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194827 Printed all double excitations greater than 0.009038 -------------------------- 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 0.2329487904 6.3388590359 2 0.2705885614 7.3630893059 3 0.2751061924 7.4860202994 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.049707998122500 @@ 1 2 -107.012068227132389 @@ 1 3 -107.007550596107393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3538 % Double Excitation Contribution (+/-): 0.4708 % / 1.1754 % ||T1||/||T2|| : 7.7295 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 | | 0.834946 | | 1 1 | 2 2 | 58 | | -0.423116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | -0.005749 | | 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.007558 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.005614 | | 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | -0.006423 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.005623 | | 1 1 1 1 | 31 1 2 1 | 87 1 | (-) 3742 | 0.005874 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008493 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.006459 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011858 | | 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.005965 | | 1 1 1 1 | 1 21 2 1 | 57 21 | (-) 1617 | 0.006362 | | 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | -0.009053 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.007750 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.012002 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.009240 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.006599 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.019353 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.008293 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.024231 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.016816 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.008741 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.019751 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.022868 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.012800 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.006610 | | 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.005231 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.005687 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.009870 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.012042 | | 1 1 1 1 | 14 2 2 2 | 70 58 | (-) 2473 | -0.009026 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.009931 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.011791 | | 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | 0.006621 | | 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | 0.006459 | | 2 1 2 1 | 23 1 1 1 | 135 1 | (-) 9046 | -0.005308 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009202 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.010247 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.010957 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.012416 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.020066 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.023270 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.007555 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.008609 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.017892 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.021501 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.006035 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.016643 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.020318 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.006431 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.007325 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.005180 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.005893 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.006721 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.008226 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005862 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006490 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.006542 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.008745 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.005458 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.006335 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.009842 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.011623 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.009124 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.011043 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.007958 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.009882 | | 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | 0.006459 | | 3 1 3 1 | 23 1 1 1 | 166 1 | (-) 13696 | -0.005308 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.009202 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010247 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.010957 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.012416 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.020066 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.023270 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.007555 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.008609 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.017892 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.021501 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.006035 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.016643 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.020318 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.006431 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.007325 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.005180 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.005893 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.006721 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.008226 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005862 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006490 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.006542 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.008745 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.005458 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.006335 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.009842 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.011623 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.009124 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.011043 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.007958 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.009882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.005132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4638 % Double Excitation Contribution (+/-): 0.5298 % / 1.0064 % ||T1||/||T2|| : 8.0059 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 | | 0.533127 | | 2 2 | 2 1 | 114 | | 0.360389 | | 2 2 | 3 1 | 115 | | 0.226296 | | 3 3 | 1 1 | 144 | | 0.533127 | | 3 3 | 2 1 | 145 | | 0.360389 | | 3 3 | 3 1 | 146 | | 0.226296 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.005293 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.005498 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007302 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.005905 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.005599 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.006265 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.007008 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.004968 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.005702 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008876 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.009928 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.006471 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007180 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.010639 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.012304 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.007101 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008204 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007087 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.008159 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.005733 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.006361 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008361 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010052 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005667 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006768 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009188 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010949 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006587 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007695 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005797 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.005293 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.005498 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007302 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.005905 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.005599 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.006265 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.007008 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.004968 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.005702 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.008876 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.009928 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.006471 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007180 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.010639 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.012304 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.007101 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008204 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.007087 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.008159 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.005733 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.006361 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008361 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010052 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005667 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006768 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009188 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010949 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006587 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007695 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.005797 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.015462 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016454 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017195 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.006282 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005351 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.006585 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006520 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.006129 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008571 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010803 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.010801 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005291 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.006572 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.011753 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.010856 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.015266 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.012342 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.005683 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.011833 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.012739 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.011244 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.013140 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010856 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.009746 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011297 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.006806 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.005166 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.008515 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.008371 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.006982 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.008081 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.015266 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.012342 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.011297 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.006806 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010378 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.005818 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.005683 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.005166 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.011833 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.012739 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.008515 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.008371 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.005818 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.011244 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.013140 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.006982 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.008081 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.015462 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.016454 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.017195 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.006282 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.005351 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.006585 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006520 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.006129 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.008571 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.010803 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.010801 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005291 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.006572 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005471 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005471 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005471 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.004958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3915 % Double Excitation Contribution (+/-): 0.3908 % / 1.2177 % ||T1||/||T2|| : 7.8211 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 | | 0.550557 | | 2 2 | 2 1 | 114 | | 0.359577 | | 2 2 | 3 1 | 115 | | 0.205926 | | 3 3 | 1 1 | 144 | | -0.550557 | | 3 3 | 2 1 | 145 | | -0.359577 | | 3 3 | 3 1 | 146 | | -0.205926 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.005641 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.005558 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007673 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.006152 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.006202 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.007374 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.005131 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.005856 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008833 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.010436 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.006084 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007403 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.010754 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.012841 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006821 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008335 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.007134 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.008513 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.005506 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.006484 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008521 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010445 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005518 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006825 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009356 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011366 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006411 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007758 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005992 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.005641 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.005558 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007673 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | 0.006152 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.006202 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.007374 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.005131 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.005856 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.008833 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.010436 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.006084 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.007403 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.010754 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.012841 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.006821 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.008335 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.007134 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008513 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005506 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.006484 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008521 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010445 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005518 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006825 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009356 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011366 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006411 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007758 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.005992 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016386 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.005188 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.017184 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017865 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.006526 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005549 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.006825 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006756 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.006326 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008908 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010986 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.010877 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.006110 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.013905 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.012756 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.011342 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.018088 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.006764 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.011278 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.014504 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.011335 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.013997 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.005116 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005182 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.005098 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.012756 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.011213 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.006117 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012983 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.005887 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.007307 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010030 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.006616 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.008495 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.011342 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.018088 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.006117 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012983 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.011303 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006377 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.006764 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.005887 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.011278 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.014504 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.007307 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.010030 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006377 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.011335 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.013997 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.006616 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008495 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.005116 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005182 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.005098 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.016386 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.005188 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.017184 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.017865 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.006526 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005549 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.006825 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006756 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | -0.006326 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008908 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.010986 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.010877 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | -0.006110 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005657 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005605 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005605 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | -0.005657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.005073 ******************************************************************************* -------------------------- 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 0.2195598207 5.9745266391 2 0.2952548019 8.0342918549 3 0.2990450336 8.1374293059 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.063096967752003 @@ 2 2 -106.987401986565715 @@ 2 3 -106.983611754867638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9491 % Double Excitation Contribution : 5.0509 % ||T1||/||T2|| : 4.3357 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 | | 0.840947 | | 1 2 | 2 1 | 64 | | -0.407201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.059619 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.055224 | | 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.054115 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.047307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.194884 Printed all double excitations greater than 0.044949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0925 % Double Excitation Contribution : 4.9075 % ||T1||/||T2|| : 4.4019 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 | | 0.768152 | | 2 1 | 2 2 | 33 | | 0.506639 | | 2 1 | 3 2 | 34 | | 0.259337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.044472 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.045591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0684 % Double Excitation Contribution : 4.9316 % ||T1||/||T2|| : 4.3906 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 | | -0.254256 | | 1 2 | 3 1 | 65 | | -0.803923 | | 1 2 | 4 1 | 66 | | 0.307508 | | 1 2 | 7 1 | 69 | | 0.305394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | -0.055097 | | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.045078 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.057596 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.051693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044414 ******************************************************************************* -------------------------- 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 0.2172587169 5.9119104184 2 0.2928248819 7.9681703670 3 0.2952008577 8.0328239574 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.065398071593663 @@ 2 2 -106.989831906609993 @@ 2 3 -106.987455930807442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3176 % Double Excitation Contribution (+/-): 0.4340 % / 1.2484 % ||T1||/||T2|| : 7.6445 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 | | 0.840938 | | 1 2 | 2 1 | 64 | | -0.418573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.029137 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.027331 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.026930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3840 % Double Excitation Contribution (+/-): 0.4180 % / 1.1980 % ||T1||/||T2|| : 7.8027 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 | | -0.212238 | | 2 1 | 1 2 | 32 | | 0.733405 | | 2 1 | 2 2 | 33 | | 0.501213 | | 2 1 | 3 2 | 34 | | 0.265730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005615 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.005191 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007584 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.005623 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.006695 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010458 | | 2 1 1 1 | 24 41 2 1 | 55 41 | (-) 5415 | 0.005652 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005598 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007870 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008279 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.010279 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.015305 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.020411 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.006927 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.015067 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018666 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.005658 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.015228 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.018287 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.005249 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.006122 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.005625 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.006910 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005422 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005847 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005638 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.007498 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.008012 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009199 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.009401 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.010810 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.017697 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.020582 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.006132 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.007055 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015427 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018587 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.005557 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.015053 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.018227 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.005343 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.006122 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.005596 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.006852 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005318 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005850 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005573 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.007484 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.006513 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.011998 | | 2 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.005593 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.014605 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010583 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011802 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013887 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007786 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.005160 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007151 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.009039 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013518 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.005481 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010410 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013031 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.009390 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.011501 | | 2 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | -0.005656 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007463 | | 2 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.005857 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.006831 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.007169 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.005982 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.005264 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.005608 | | 1 1 2 1 | 25 1 1 1 | 87 1 | (-) 87 | -0.005155 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006810 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.006958 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.005365 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.011457 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.009515 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.005592 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.016883 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007365 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.021622 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.013915 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008321 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.017323 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.019711 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.010999 | | 1 1 2 1 | 19 42 1 1 | 81 42 | (-) 5575 | -0.005142 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007095 | | 1 1 2 1 | 35 42 1 1 | 97 42 | (-) 5591 | -0.005373 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.005178 | | 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | -0.005183 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005446 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.006315 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.006705 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.007737 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.011820 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.013878 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.005516 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.010801 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.012977 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.009318 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.011538 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.005090 | | 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | -0.005169 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.006473 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.006559 | | 1 1 2 1 | 39 44 1 1 | 101 44 | (+) 5863 | 0.005441 | | 1 1 2 1 | 39 44 1 1 | 101 44 | (-) 5863 | -0.006137 | | 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005630 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.005974 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.007808 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.005811 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007166 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005295 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.006553 | | 4 1 3 1 | 14 44 1 1 | 132 44 | (-) 5894 | -0.006042 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.007329 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.006709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.005085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3648 % Double Excitation Contribution (+/-): 0.4181 % / 1.2171 % ||T1||/||T2|| : 7.7559 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 | | -0.276354 | | 1 2 | 3 1 | 65 | | -0.757552 | | 1 2 | 4 1 | 66 | | 0.311731 | | 1 2 | 7 1 | 69 | | 0.327402 | | 2 1 | 1 2 | 32 | | -0.226936 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.025908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025575 ******************************************************************************* -------------------------- 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 0.2195598207 5.9745266391 2 0.2952548019 8.0342918549 3 0.2990450336 8.1374293059 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.063096967751989 @@ 3 2 -106.987401986565715 @@ 3 3 -106.983611754867624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9491 % Double Excitation Contribution : 5.0509 % ||T1||/||T2|| : 4.3357 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 | | 0.840947 | | 1 3 | 2 1 | 80 | | -0.407201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.047307 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.059619 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.055224 | | 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.054115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.194884 Printed all double excitations greater than 0.044949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0925 % Double Excitation Contribution : 4.9075 % ||T1||/||T2|| : 4.4019 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 | | 0.768152 | | 3 1 | 2 2 | 33 | | 0.506639 | | 3 1 | 3 2 | 34 | | 0.259337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.044472 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.045591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0684 % Double Excitation Contribution : 4.9316 % ||T1||/||T2|| : 4.3906 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 | | -0.254256 | | 1 3 | 3 1 | 81 | | -0.803923 | | 1 3 | 4 1 | 82 | | 0.307508 | | 1 3 | 7 1 | 85 | | 0.305394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | -0.055097 | | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.045078 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.057596 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.051693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044414 ******************************************************************************* -------------------------- 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 0.2172587169 5.9119104184 2 0.2928248819 7.9681703670 3 0.2952008577 8.0328239574 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.065398071593663 @@ 3 2 -106.989831906609993 @@ 3 3 -106.987455930807428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3176 % Double Excitation Contribution (+/-): 0.4340 % / 1.2484 % ||T1||/||T2|| : 7.6445 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 | | 0.840938 | | 1 3 | 2 1 | 80 | | -0.418573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.029137 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.027331 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.026930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3840 % Double Excitation Contribution (+/-): 0.4180 % / 1.1980 % ||T1||/||T2|| : 7.8027 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 | | -0.212238 | | 3 1 | 1 2 | 32 | | 0.733405 | | 3 1 | 2 2 | 33 | | 0.501213 | | 3 1 | 3 2 | 34 | | 0.265730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005630 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.005191 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.007584 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.005623 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.006695 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010458 | | 3 1 1 1 | 24 41 2 1 | 55 41 | (-) 5415 | 0.005652 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005598 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.007870 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009199 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.010810 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.020582 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.007055 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.018587 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.005557 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.018227 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.006122 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.006852 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005850 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.007484 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008279 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.010279 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.015305 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.020411 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.006927 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015067 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.018666 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.005658 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.015228 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.018287 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.005249 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.006122 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.005625 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.006910 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005422 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005847 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005638 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.007498 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.006513 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.011998 | | 3 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.005593 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.014605 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.010583 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011802 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013887 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007786 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.006315 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007737 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013878 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.005516 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.012977 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.011538 | | 3 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | -0.005656 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007463 | | 3 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.005857 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.006831 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.007169 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006810 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.005090 | | 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | -0.005169 | | 1 1 3 1 | 9 1 1 1 | 87 1 | (-) 87 | -0.005155 | | 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005615 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.006958 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.005365 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.011457 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.009515 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.005592 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.016883 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007365 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.021622 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.013915 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008321 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.017323 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.019711 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.010999 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.005974 | | 1 1 3 1 | 3 42 1 1 | 81 42 | (-) 5575 | -0.005142 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007095 | | 1 1 3 1 | 19 42 1 1 | 97 42 | (-) 5591 | -0.005373 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.007808 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.005160 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.007151 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.009039 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.013518 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.005481 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010410 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.013031 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.009390 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.011501 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.005178 | | 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | -0.005183 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007166 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.006553 | | 1 1 3 1 | 23 44 1 1 | 101 44 | (-) 5863 | -0.006042 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.006473 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.006559 | | 1 1 3 1 | 54 44 1 1 | 132 44 | (+) 5894 | 0.005441 | | 1 1 3 1 | 54 44 1 1 | 132 44 | (-) 5894 | -0.006137 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.005982 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.005264 | | 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.005608 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.007329 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.006709 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.015427 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.015053 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.005343 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.005596 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005318 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005573 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005446 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.006705 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.011820 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.010801 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.009318 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.008012 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.009401 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.017697 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.006132 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.005811 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.005085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3648 % Double Excitation Contribution (+/-): 0.4181 % / 1.2171 % ||T1||/||T2|| : 7.7559 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 | | -0.276354 | | 1 3 | 3 1 | 81 | | -0.757552 | | 1 3 | 4 1 | 82 | | 0.311731 | | 1 3 | 7 1 | 85 | | 0.327402 | | 3 1 | 1 2 | 32 | | -0.226936 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.025908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025575 ******************************************************************************* -------------------------- 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 0.2775802312 7.5533423191 2 0.2787852541 7.5861326616 3 0.3524951867 9.5918819569 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.005076557330966 @@ 4 2 -107.003871534379570 @@ 4 3 -106.930161601808607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8888 % Double Excitation Contribution : 5.1112 % ||T1||/||T2|| : 4.3087 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 | | 0.549763 | | 2 3 | 2 1 | 65 | | 0.350585 | | 3 2 | 1 1 | 33 | | 0.549764 | | 3 2 | 2 1 | 34 | | 0.350586 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.011297 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011250 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011250 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011297 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011273 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022602 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.011919 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.009632 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.012471 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.014287 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.025056 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.009802 | | 4 1 1 1 | 13 9 1 2 | 13 65 | 23985 | -0.009070 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014296 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012260 | | 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.011489 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.015316 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012272 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018227 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.020910 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039213 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.013786 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.035684 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.009689 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.035967 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.013330 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.011152 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.013610 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013508 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.012519 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.023139 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.021589 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.009289 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011245 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.012666 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.020792 | | 3 1 2 1 | 12 9 1 2 | 44 65 | 24016 | -0.009185 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012529 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.010343 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.014595 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011610 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.020694 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.025524 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.016889 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.009762 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020782 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015826 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.017766 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.032228 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.011344 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.028331 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.027807 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.010108 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.010430 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010187 | | 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | 0.010002 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.009798 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.014233 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.016084 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.012513 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013201 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015005 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018745 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.016300 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.014595 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.011610 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.020694 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.025524 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018227 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.020910 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039213 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.013786 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035684 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.009689 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.035967 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.013330 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011152 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013609 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013508 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.012519 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.009798 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.014233 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.016084 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012513 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013201 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015005 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.014287 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.025056 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.009802 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.023139 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021589 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.009289 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.016889 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009762 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020782 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022602 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011919 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.009632 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011245 | | 3 2 2 2 | 17 10 1 1 | 49 122 | 29379 | -0.009185 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012529 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010343 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011273 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015316 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012272 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015826 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.017766 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.032228 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.011344 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.028331 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.027807 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.010108 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010430 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010187 | | 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | 0.010002 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.012666 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020792 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018745 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.016300 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012471 | | 2 2 3 2 | 17 10 1 1 | 80 122 | 29410 | -0.009070 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014296 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.012260 | | 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.011489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.194822 Printed all double excitations greater than 0.009043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0964 % Double Excitation Contribution : 4.9036 % ||T1||/||T2|| : 4.4038 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 | | 0.552076 | | 2 3 | 2 1 | 65 | | 0.349656 | | 3 2 | 1 1 | 33 | | -0.552076 | | 3 2 | 2 1 | 34 | | -0.349656 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.011363 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.011363 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011363 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011363 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.011293 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.008904 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022707 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.011972 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.008992 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.009588 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.009219 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.012271 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.023813 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.009241 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | 0.011783 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011382 | | 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | -0.011081 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015363 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.012319 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.015661 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.019318 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.038409 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.013338 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035501 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.009699 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.035992 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.013280 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011140 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.013587 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013524 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.012513 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.022706 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.021379 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.009175 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010939 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.012271 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020429 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | 0.011783 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010061 | | 3 1 2 1 | 20 9 1 2 | 52 65 | 24024 | -0.008940 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.014652 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011657 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.020780 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.025642 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.016965 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009812 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020884 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.015661 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.017598 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.032114 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.011293 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028390 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.027957 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.010136 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.010480 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.010251 | | 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | -0.010073 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.009770 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.014207 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.016058 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.012503 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013186 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.014987 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.018611 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.016298 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.014652 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.011657 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.020780 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.025642 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015661 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.019318 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.038409 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.013338 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035501 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.009699 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.035992 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.013280 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011140 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013587 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013524 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.012513 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.009770 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.014207 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.016058 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012503 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013186 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014987 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.012271 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023813 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.009241 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022706 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021379 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.009175 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.016965 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009812 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020884 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022707 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011972 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.008992 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.009588 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010939 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011783 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010061 | | 3 2 2 2 | 25 10 1 1 | 57 122 | 29387 | 0.008940 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011293 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.008904 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015363 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012319 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015661 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.017598 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.032114 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.011293 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.028390 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.027957 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.010136 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010480 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010251 | | 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | 0.010073 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.012271 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020429 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018611 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.016298 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.009219 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011783 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011382 | | 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.011081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.195035 Printed all double excitations greater than 0.008858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0735 % Double Excitation Contribution : 4.9265 % ||T1||/||T2|| : 4.3930 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 | | -0.394355 | | 2 3 | 2 1 | 65 | | 0.532454 | | 3 2 | 1 1 | 33 | | -0.394304 | | 3 2 | 2 1 | 34 | | 0.532384 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.010917 | | 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.010904 | | 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.010906 | | 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.010919 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.015724 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.010892 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.014840 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.011964 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015030 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020984 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.037401 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.013810 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.011871 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.011601 | | 4 1 1 1 | 7 11 1 2 | 7 67 | 24167 | 0.009975 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.009729 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.011157 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.008937 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.012961 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.012486 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.027845 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.025054 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.027331 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.009048 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.009155 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.010511 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.008978 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.034564 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.009167 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.034631 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.013079 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.010898 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.013315 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013061 | | 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.012222 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.012000 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.018137 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.030437 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.011594 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.009601 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.009869 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.013692 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.018576 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.010299 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.008967 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015106 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.011110 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.009404 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.022509 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.019342 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.021541 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014192 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.011273 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.020250 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.024790 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.016847 | | 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | 0.009159 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.020374 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.022242 | | 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.011753 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027423 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.026642 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.010024 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.010260 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009845 | | 2 1 3 1 | 12 7 1 2 | 75 63 | 23859 | 0.009788 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.009870 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.013694 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.018579 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.012962 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.012488 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.027849 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.025057 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.027335 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.009049 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.009156 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.010513 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.008979 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.014194 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.011275 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.020252 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.024793 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016849 | | 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | 0.009160 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.020377 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.022244 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.020986 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.037406 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.013812 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.034568 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.009168 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.034635 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013080 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.010899 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.013317 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013063 | | 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.012223 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.010301 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.008968 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015108 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.015726 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.010894 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.014842 | | 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.011754 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.012002 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.009730 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.009602 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.011158 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.008938 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.011112 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.009405 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.022512 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.019344 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.021543 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.011966 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.018140 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.030441 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.011595 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027426 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.026645 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.010026 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.010261 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009846 | | 2 2 3 2 | 17 8 1 1 | 80 120 | 29222 | 0.009790 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.015032 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.011873 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.011602 | | 2 2 3 2 | 11 12 1 1 | 74 124 | 29592 | 0.009976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.008878 ******************************************************************************* -------------------------- 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 0.2751059083 7.4860125705 2 0.2784756366 7.5777075420 3 0.3520318623 9.5792742588 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.007550880138169 @@ 4 2 -107.004181151838750 @@ 4 3 -106.930624926202384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3914 % Double Excitation Contribution (+/-): 0.3908 % / 1.2178 % ||T1||/||T2|| : 7.8210 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 | | 0.550570 | | 2 3 | 2 1 | 65 | | 0.359554 | | 2 3 | 3 1 | 66 | | 0.205881 | | 3 2 | 1 1 | 33 | | 0.550568 | | 3 2 | 2 1 | 34 | | 0.359554 | | 3 2 | 3 1 | 35 | | 0.205879 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005605 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005657 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005657 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005605 | | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.005641 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009356 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011367 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.005993 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.006141 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012111 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006310 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006289 | | 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | -0.006311 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.005558 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007673 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.006152 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007716 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.009528 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019041 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.006615 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.017704 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.017981 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.006634 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005575 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006806 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006760 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.006285 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011652 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.011048 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.006117 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009782 | | 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | -0.005112 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.006202 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.007375 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.005856 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008833 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.010436 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.010755 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.012841 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.007135 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008514 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008520 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010446 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006187 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.007753 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011342 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015432 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.005336 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.011278 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.013989 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011335 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.013884 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005201 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005095 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.005131 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.006084 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007403 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006820 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008335 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.005506 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.006484 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005517 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006824 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006410 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007758 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007305 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009364 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.006614 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.008324 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.006202 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.007375 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.005856 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008833 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.010436 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.010755 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.012841 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007716 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.009528 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019041 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.006615 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.017704 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.017981 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.006634 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005575 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006806 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006760 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.006285 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.005131 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.006084 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007403 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006820 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008335 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.005506 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.006484 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005517 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006824 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006410 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007758 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.006141 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012111 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011651 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011048 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.007135 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008514 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008520 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010446 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009356 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011367 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.005993 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.011342 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006117 | | 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | -0.005112 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011335 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.006614 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005641 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005558 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007673 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.006152 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006187 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.007753 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015432 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.005336 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.013989 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.013884 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005201 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005095 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009782 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009364 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008324 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006310 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006289 | | 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | -0.006312 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.011278 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.005073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3274 % Double Excitation Contribution (+/-): 0.4011 % / 1.2715 % ||T1||/||T2|| : 7.6672 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 | | 0.560740 | | 2 3 | 2 1 | 65 | | 0.355462 | | 3 2 | 1 1 | 33 | | -0.560738 | | 3 2 | 2 1 | 34 | | -0.355454 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.005732 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005732 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005732 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005732 | | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.005754 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009488 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011538 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.006082 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006197 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.007079 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012567 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.006997 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006165 | | 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | 0.005921 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.005662 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007811 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | 0.006256 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009198 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010557 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.019894 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.006987 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018176 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.018363 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.006796 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005696 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006953 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006900 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | 0.006410 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.011690 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.010965 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.005200 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006292 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009812 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.006301 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.007490 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.005947 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.008966 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010590 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010919 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.013042 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.007223 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.008629 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008649 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010612 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.006411 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008018 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.011882 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015837 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.005472 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011762 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014243 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.011703 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.014097 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005269 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.005995 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.007290 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.006703 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.008198 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005413 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.006381 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005422 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006716 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006297 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007629 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007525 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009278 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.006646 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008161 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.006301 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.007490 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.005947 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008966 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.010590 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.010919 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.013042 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009198 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.010557 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019895 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.006988 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018176 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.018363 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.006796 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005696 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006953 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006899 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.006410 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.005996 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007291 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006703 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008198 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.005413 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.006381 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005422 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006716 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006297 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007629 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007079 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012566 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011690 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010965 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.007223 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.008629 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008649 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010612 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009488 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011537 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.006082 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.011882 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006292 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011703 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.006646 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005754 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005662 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007811 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.006257 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006411 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.008018 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015838 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.005472 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014243 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.014096 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005269 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005200 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009812 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009278 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008161 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006198 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006997 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006166 | | 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | -0.005922 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.011762 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.005173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3045 % Double Excitation Contribution (+/-): 0.4425 % / 1.2530 % ||T1||/||T2|| : 7.6144 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 | | -0.411083 | | 2 3 | 2 1 | 65 | | 0.530407 | | 3 2 | 1 1 | 33 | | -0.412681 | | 3 2 | 2 1 | 34 | | 0.532748 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | (-) 225 | 0.005438 | | 1 2 3 1 | 49 2 1 1 | 127 2 | (-) 261 | -0.005468 | | 3 1 1 2 | 2 9 1 1 | 2 71 | (-) 9382 | 0.005443 | | 3 1 1 2 | 2 45 1 1 | 2 107 | (-) 14206 | 0.005412 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.006728 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008217 | | 4 1 1 1 | 15 6 1 2 | 15 62 | (-) 23705 | -0.005460 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | -0.005355 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.007430 | | 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.005992 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008711 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008826 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.018511 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.006294 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.005849 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.005738 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.005835 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.005784 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.007927 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.014719 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.013243 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.014275 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.005495 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017125 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.017329 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.006475 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.005430 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.006634 | | 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006525 | | 3 1 2 1 | 12 7 1 2 | 44 63 | (-) 23828 | -0.006120 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.007554 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006999 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012024 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.015015 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.006241 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007148 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.008277 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.009691 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.005394 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006489 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007887 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010942 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.006648 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010950 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011953 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.008847 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.010282 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.009469 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.011238 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.005999 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007144 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.005692 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008464 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.010194 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010350 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012449 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007045 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008465 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008296 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.010223 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.009161 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.011160 | | 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | 0.005897 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010882 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013540 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.010899 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.013350 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006219 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007121 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.008246 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009655 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.005759 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.007899 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014662 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.013194 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.014220 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.005473 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.005973 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007114 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.005668 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008427 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010149 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010304 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012393 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007014 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008427 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008259 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.010177 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.009120 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.011110 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008781 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.018431 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.006264 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017047 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.017250 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006445 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.005405 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.006604 | | 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006494 | | 4 2 1 2 | 1 9 2 1 | 17 121 | (-) 29253 | -0.006092 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.005373 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.006465 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.007857 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006702 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008185 | | 3 2 2 2 | 19 7 1 1 | 51 119 | (-) 29099 | -0.005435 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | -0.005331 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.007396 | | 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | 0.005870 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010898 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007522 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010913 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011966 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.009432 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.010851 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.005812 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.006623 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011907 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.010244 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.011194 | | 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.005964 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006968 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014950 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013479 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.013291 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008681 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.005823 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.005714 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.008814 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198297 Printed all double excitations greater than 0.005209 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 : -107.2826567884874152 Iter. 1: Coupled cluster CC3 energy : -107.2945049460391118 Iter. 2: Coupled cluster CC3 energy : -107.2937436208698188 Iter. 3: Coupled cluster CC3 energy : -107.2938719763134827 Iter. 4: Coupled cluster CC3 energy : -107.2939775179555397 Iter. 5: Coupled cluster CC3 energy : -107.2939957058238605 Iter. 6: Coupled cluster CC3 energy : -107.2939833377839847 Iter. 7: Coupled cluster CC3 energy : -107.2939836435757996 Iter. 8: Coupled cluster CC3 energy : -107.2939852238278604 Iter. 9: Coupled cluster CC3 energy : -107.2939848691799227 Iter. 10: Coupled cluster CC3 energy : -107.2939849901334952 Iter. 11: Coupled cluster CC3 energy : -107.2939850391810523 Iter. 12: Coupled cluster CC3 energy : -107.2939849992499575 Iter. 13: Coupled cluster CC3 energy : -107.2939849963599386 CC3 energy converged to within 0.10D-07 is -107.293984996360 Final 2-norm of the CC vector function: 2.84550802D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9782733532 Total RSTAR energy: -107.2826567885 Total CC3 energy: -107.2939849964 +--------------------------------------------+ ! 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= 0.291200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2316637224 6.3038905589 2 0.2745094608 7.4697824075 3 0.2838355074 7.7235570443 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.062321273918684 @@ 1 2 -107.019475535544984 @@ 1 3 -107.010149488959257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7880 % Double Excitation Contribution : 10.2120 % ||T1||/||T2|| : 2.9652 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 | | 0.820755 | | 1 1 | 2 2 | 58 | | -0.400836 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.070724 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.088637 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.064623 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.088637 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.064623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.189513 Printed all double excitations greater than 0.063912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6170 % Double Excitation Contribution : 9.3830 % ||T1||/||T2|| : 3.1077 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 | | -0.536421 | | 2 2 | 2 1 | 114 | | -0.345347 | | 3 3 | 1 1 | 144 | | 0.536421 | | 3 3 | 2 1 | 145 | | 0.345347 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.071109 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.071109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9078 Printed all single excitations greater than 0.190386 Printed all double excitations greater than 0.061264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8664 % Double Excitation Contribution : 11.1336 % ||T1||/||T2|| : 2.8252 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 | | 0.564162 | | 2 2 | 2 1 | 114 | | 0.319946 | | 3 3 | 1 1 | 144 | | 0.564162 | | 3 3 | 2 1 | 145 | | 0.319946 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.073045 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.073045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.188538 Printed all double excitations greater than 0.066734 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= 0.283836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231698 6.304834 2 0.274530 7.470338 3 0.283883 7.724839 Converged root to diff. -0.000047 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.010102367777520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8289 % Double Excitation Contribution : 10.1711 % ||T1||/||T2|| : 2.9718 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 | | 0.820941 | | 1 1 | 2 2 | 58 | | -0.400920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.070617 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.088351 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.064517 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.088351 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.064517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.189556 Printed all double excitations greater than 0.063784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6456 % Double Excitation Contribution : 9.3544 % ||T1||/||T2|| : 3.1129 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 | | -0.536528 | | 2 2 | 2 1 | 114 | | -0.345384 | | 3 3 | 1 1 | 144 | | 0.536528 | | 3 3 | 2 1 | 145 | | 0.345384 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.070956 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.070956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9080 Printed all single excitations greater than 0.190416 Printed all double excitations greater than 0.061170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9134 % Double Excitation Contribution : 11.0866 % ||T1||/||T2|| : 2.8319 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 | | 0.564319 | | 2 2 | 2 1 | 114 | | 0.320016 | | 3 3 | 1 1 | 144 | | 0.564319 | | 3 3 | 2 1 | 145 | | 0.320016 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072862 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.072862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.188588 Printed all double excitations greater than 0.066593 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= 0.274530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231745 6.306100 2 0.274554 7.471008 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.019430511527517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8794 % Double Excitation Contribution : 10.1206 % ||T1||/||T2|| : 2.9801 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 | | 0.821179 | | 1 1 | 2 2 | 58 | | -0.401022 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.070490 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.087993 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.064383 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.087993 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.064383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.189609 Printed all double excitations greater than 0.063626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6814 % Double Excitation Contribution : 9.3186 % ||T1||/||T2|| : 3.1195 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 | | -0.536655 | | 2 2 | 2 1 | 114 | | -0.345433 | | 3 3 | 1 1 | 144 | | 0.536655 | | 3 3 | 2 1 | 145 | | 0.345433 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.070764 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.070764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9081 Printed all single excitations greater than 0.190454 Printed all double excitations greater than 0.061053 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231953 6.311772 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231953 6.311768 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 -107.062031786181123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0993 % Double Excitation Contribution : 9.9007 % ||T1||/||T2|| : 3.0167 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 | | 0.822002 | | 1 1 | 2 2 | 58 | | -0.401514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | 0.069923 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.086401 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.063769 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.086401 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.063769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.189841 Printed all double excitations greater than 0.062931 -------------------------- 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= 0.275106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2289710322 6.2306187303 2 0.2693419424 7.3291670777 3 0.2729684498 7.4278493654 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.065013964154105 @@ 1 2 -107.024643053990957 @@ 1 3 -107.021016546535336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2022 % Double Excitation Contribution (+/-): 1.3482 % / 2.4496 % ||T1||/||T2|| : 5.0330 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 | | 0.832835 | | 1 1 | 2 2 | 58 | | -0.419032 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.041562 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.044458 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.041562 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.044458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8164 % Double Excitation Contribution (+/-): 1.3526 % / 1.8311 % ||T1||/||T2|| : 5.5146 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 | | 0.533517 | | 2 2 | 2 1 | 114 | | 0.359658 | | 2 2 | 3 1 | 115 | | 0.215573 | | 3 3 | 1 1 | 144 | | 0.533517 | | 3 3 | 2 1 | 145 | | 0.359658 | | 3 3 | 3 1 | 146 | | 0.215573 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008545 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.012012 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.009012 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.007378 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007999 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.012937 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.013333 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008453 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008967 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009874 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010703 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.015647 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.016407 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.010899 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.011379 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.016955 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.018595 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010917 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011999 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010395 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011424 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.008198 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008715 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011266 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013101 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007448 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008609 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011371 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013180 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008101 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009191 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008545 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.012012 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.009012 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.007378 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.007999 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.012937 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.013333 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.008453 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.008967 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009874 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010703 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.015647 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.016407 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.010899 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.011379 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.016955 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.018595 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010917 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011999 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010395 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011424 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.008198 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.008715 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011266 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013101 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007448 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008609 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011371 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013180 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008101 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009191 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007612 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.025633 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008156 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022686 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020738 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007719 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007209 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014030 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014712 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012891 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.007388 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.027786 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.024413 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.029912 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.023033 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.011635 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.007238 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018553 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019102 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.014370 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.016600 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.024413 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020523 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.021131 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012483 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.009680 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012890 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012353 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008623 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010071 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.029912 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023033 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.021131 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012483 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.016212 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007269 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007411 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.011635 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.007238 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.009680 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007269 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018553 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019102 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012890 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012353 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007411 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.014370 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.016600 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008623 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010071 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007612 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.025633 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.008156 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022686 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.020738 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.007719 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007209 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014030 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014712 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.012891 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.007388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.007137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6700 % Double Excitation Contribution (+/-): 0.8853 % / 2.4447 % ||T1||/||T2|| : 5.3880 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 | | 0.547119 | | 2 2 | 2 1 | 114 | | 0.358061 | | 2 2 | 3 1 | 115 | | 0.197306 | | 3 3 | 1 1 | 144 | | -0.547119 | | 3 3 | 2 1 | 145 | | -0.358061 | | 3 3 | 3 1 | 146 | | -0.197306 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008939 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009528 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.010036 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007527 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.013006 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.013951 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008126 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.009243 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.010194 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010946 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.015699 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.017156 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.010473 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.011720 | | 2 1 2 1 | 1 9 1 2 | 113 65 | (-) 6393 | -0.007343 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.017193 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019305 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010637 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.012194 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010459 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011884 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.007941 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008903 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011458 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013546 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008692 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011515 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013635 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007894 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009294 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008939 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.009528 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010036 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007527 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.013006 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.013951 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.008126 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.009243 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.010194 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.010946 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.015699 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.017156 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.010473 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.011720 | | 3 1 3 1 | 1 9 1 2 | 144 65 | (-) 10361 | 0.007343 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.017193 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.019305 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.010637 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.012194 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010459 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011884 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007941 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008903 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011458 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.013546 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008692 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011515 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013635 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007894 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009294 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.008108 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026932 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008542 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023565 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021432 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007981 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007442 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014512 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014960 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012991 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.029845 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.026183 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.022593 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.032703 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.012736 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.017786 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021376 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.014705 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.017282 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.026183 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.021714 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011990 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.022575 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.010274 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011354 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014400 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008515 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010222 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.022593 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.032703 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011990 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.022575 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.016632 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.007676 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007786 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012736 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.010274 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.007676 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017786 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021376 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011354 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014400 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007786 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.014705 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.017282 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.008515 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.010222 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008108 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.026932 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.008542 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023565 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.021432 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.007981 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007442 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.014512 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.014960 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.012991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196642 Printed all double excitations greater than 0.007299 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= 0.272968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228982 6.230920 2 0.269345 7.329239 3 0.272979 7.428128 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.021006307092108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2071 % Double Excitation Contribution (+/-): 1.3462 % / 2.4467 % ||T1||/||T2|| : 5.0364 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 | | 0.832863 | | 1 1 | 2 2 | 58 | | -0.419026 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.041525 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.044419 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.041525 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.044419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.196170 Printed all double excitations greater than 0.038951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8196 % Double Excitation Contribution (+/-): 1.3508 % / 1.8296 % ||T1||/||T2|| : 5.5174 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 | | 0.533540 | | 2 2 | 2 1 | 114 | | 0.359649 | | 2 2 | 3 1 | 115 | | 0.215580 | | 3 3 | 1 1 | 144 | | 0.533540 | | 3 3 | 2 1 | 145 | | 0.359649 | | 3 3 | 3 1 | 146 | | 0.215580 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008543 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.012000 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.009003 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.007374 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007993 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.012925 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.013321 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008447 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008959 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009867 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010695 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.015637 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.016396 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.010893 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.011372 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.016947 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.018586 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010912 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011993 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010391 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011420 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.008195 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008711 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011263 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013098 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007445 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008607 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011369 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013178 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008099 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009189 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008543 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.012000 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.009003 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.007374 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.007993 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.012925 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.013321 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.008447 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.008959 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009867 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010695 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.015637 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.016396 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.010893 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.011372 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.016947 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.018586 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010912 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011993 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010391 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011420 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.008195 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.008711 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011263 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013098 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007445 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008607 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011369 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013178 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008099 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009189 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007605 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.025615 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008151 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022678 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020734 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007718 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007210 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014018 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014706 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012888 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.007388 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.027757 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.024389 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.029888 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.023015 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.011625 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.007234 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018542 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019095 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.014365 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.016596 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.024389 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020503 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.021115 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012472 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.009672 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012882 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012348 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008619 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010068 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.029888 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023015 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.021115 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012472 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.016204 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007264 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007407 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.011625 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.007234 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.009672 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007264 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018542 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019095 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012882 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012348 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007407 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.014365 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.016596 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008619 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010068 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007605 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.025615 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.008151 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022678 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.020734 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.007718 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007210 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014018 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014706 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.012888 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.007388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196794 Printed all double excitations greater than 0.007134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6735 % Double Excitation Contribution (+/-): 0.8843 % / 2.4423 % ||T1||/||T2|| : 5.3909 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 | | 0.547151 | | 2 2 | 2 1 | 114 | | 0.358044 | | 2 2 | 3 1 | 115 | | 0.197298 | | 3 3 | 1 1 | 144 | | -0.547151 | | 3 3 | 2 1 | 145 | | -0.358044 | | 3 3 | 3 1 | 146 | | -0.197298 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008937 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.009516 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.010025 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007519 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.012995 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.013939 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008119 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.009235 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.010185 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010937 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.015690 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.017145 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.010466 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.011712 | | 2 1 2 1 | 1 9 1 2 | 113 65 | (-) 6393 | -0.007339 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.017185 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.019297 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010630 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.012188 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010455 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011880 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.007938 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008899 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011454 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013543 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008688 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011513 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013633 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.007891 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009292 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008937 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.009516 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.010025 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.007519 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.012995 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.013939 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.008119 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.009235 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.010185 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.010937 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.015690 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.017145 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | -0.010466 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | 0.011712 | | 3 1 3 1 | 1 9 1 2 | 144 65 | (-) 10361 | 0.007339 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.017185 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.019297 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.010630 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.012188 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.010455 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.011880 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007938 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008899 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011454 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.013543 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.008688 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011513 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013633 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007891 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009292 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.008104 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026914 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008537 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023557 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021429 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007980 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007442 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014501 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014953 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012987 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.029813 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.026157 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.022573 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.032680 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.012726 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.017776 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021368 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.014700 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.017279 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.026157 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.021693 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011978 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.022559 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.010267 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011347 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014394 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008511 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010220 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.022573 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.032680 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011978 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.022559 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.016626 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.007672 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007785 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012726 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.010267 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.007672 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017776 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021368 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011347 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014394 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007785 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.014700 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.017279 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.008511 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.010220 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008104 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.026914 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.008537 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023557 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.021429 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.007980 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007442 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.014501 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.014953 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.012987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196645 Printed all double excitations greater than 0.007296 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= 0.269345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229001 6.231434 2 0.269354 7.329493 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 -107.024631080253016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2158 % Double Excitation Contribution (+/-): 1.3424 % / 2.4418 % ||T1||/||T2|| : 5.0424 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 | | 0.832901 | | 1 1 | 2 2 | 58 | | -0.419032 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.041451 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.044347 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.041451 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.044347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.196179 Printed all double excitations greater than 0.038906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8253 % Double Excitation Contribution (+/-): 1.3477 % / 1.8270 % ||T1||/||T2|| : 5.5226 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 | | 0.533570 | | 2 2 | 2 1 | 114 | | 0.359638 | | 2 2 | 3 1 | 115 | | 0.215585 | | 3 3 | 1 1 | 144 | | 0.533570 | | 3 3 | 2 1 | 145 | | 0.359638 | | 3 3 | 3 1 | 146 | | 0.215585 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008541 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.011976 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.008989 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.007367 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007979 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.012903 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.013300 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.008434 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.008947 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009851 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.010680 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.015617 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.016378 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.010881 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.011360 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.016931 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.018571 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010902 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011983 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010383 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011412 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.008190 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008706 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011257 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013092 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007441 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008603 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011366 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013174 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008096 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009186 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008541 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.011976 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.008989 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.007367 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.007979 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.012903 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.013300 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.008434 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.008947 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.009851 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.010680 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.015617 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.016378 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.010881 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.011360 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.016931 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.018571 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010902 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011983 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010383 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011412 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.008190 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.008706 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011257 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.013092 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007441 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008603 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011366 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013174 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008096 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009186 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007595 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.025583 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008142 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.022665 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020728 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.007716 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007210 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014002 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014697 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012884 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.007387 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.027697 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.024341 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.029842 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.022981 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.011607 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.007224 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018526 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019080 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.014359 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.016590 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.024341 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020467 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.021085 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012454 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.009659 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012872 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012338 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.008616 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.010064 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.029842 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.022981 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.021085 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012454 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.016189 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.007257 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.007404 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.011607 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.007224 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.009659 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.007257 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018526 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019080 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012872 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012338 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.007404 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.014359 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.016590 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | 0.008616 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | -0.010064 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.007595 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.025583 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.008142 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.022665 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.020728 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.007716 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007210 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.014002 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014697 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.012884 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.007387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.007127 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229132 6.234997 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229134 6.235040 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.064851484055140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3066 % Double Excitation Contribution (+/-): 1.3010 % / 2.3924 % ||T1||/||T2|| : 5.1064 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 | | 0.833056 | | 1 1 | 2 2 | 58 | | -0.419233 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.040635 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.043588 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.040635 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.043588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.196272 Printed all double excitations greater than 0.038436 ******************************************************************************* -------------------------- 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= 0.299045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2146575608 5.8411293594 2 0.2916202282 7.9353900743 3 0.2960075087 8.0547740483 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.079327435598898 @@ 2 2 -107.002364768110780 @@ 2 3 -106.997977487658829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6431 % Double Excitation Contribution : 10.3569 % ||T1||/||T2|| : 2.9420 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 | | 0.817402 | | 1 2 | 2 1 | 64 | | -0.397597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.098812 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075600 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.089486 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.189360 Printed all double excitations greater than 0.064364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4901 % Double Excitation Contribution : 9.5099 % ||T1||/||T2|| : 3.0847 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 | | 0.749960 | | 2 1 | 2 2 | 33 | | 0.499074 | | 2 1 | 3 2 | 34 | | 0.247627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079469 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.078402 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.062761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.190253 Printed all double excitations greater than 0.061676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3923 % Double Excitation Contribution : 9.6077 % ||T1||/||T2|| : 3.0673 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 | | -0.237865 | | 1 2 | 3 1 | 65 | | -0.785910 | | 1 2 | 4 1 | 66 | | 0.311867 | | 1 2 | 7 1 | 69 | | 0.296122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | -0.064805 | | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.082110 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.092682 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.069393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.190150 Printed all double excitations greater than 0.061993 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= 0.296008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214671 5.841492 2 0.291634 7.935752 3 0.296019 8.055085 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.997966062485773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6594 % Double Excitation Contribution : 10.3406 % ||T1||/||T2|| : 2.9446 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 | | 0.817474 | | 1 2 | 2 1 | 64 | | -0.397636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.098708 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075558 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.089368 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.189377 Printed all double excitations greater than 0.064314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5032 % Double Excitation Contribution : 9.4968 % ||T1||/||T2|| : 3.0871 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 | | 0.750036 | | 2 1 | 2 2 | 33 | | 0.499084 | | 2 1 | 3 2 | 34 | | 0.247623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079385 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.078320 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.062725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.190266 Printed all double excitations greater than 0.061634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4055 % Double Excitation Contribution : 9.5945 % ||T1||/||T2|| : 3.0696 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 | | -0.237931 | | 1 2 | 3 1 | 65 | | -0.785962 | | 1 2 | 4 1 | 66 | | 0.311873 | | 1 2 | 7 1 | 69 | | 0.296133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | -0.064783 | | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.082022 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.092592 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.069357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.190164 Printed all double excitations greater than 0.061950 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= 0.291634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214690 5.842011 2 0.291642 7.935973 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.002343353531899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6824 % Double Excitation Contribution : 10.3176 % ||T1||/||T2|| : 2.9483 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 | | 0.817588 | | 1 2 | 2 1 | 64 | | -0.397679 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.098561 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075501 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.089200 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.064490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.189402 Printed all double excitations greater than 0.064242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5219 % Double Excitation Contribution : 9.4781 % ||T1||/||T2|| : 3.0904 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 | | 0.750131 | | 2 1 | 2 2 | 33 | | 0.499103 | | 2 1 | 3 2 | 34 | | 0.247656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.079246 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.078176 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.062681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.190286 Printed all double excitations greater than 0.061573 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215005 5.850575 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215004 5.850565 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 -107.078980666466364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0563 % Double Excitation Contribution : 9.9437 % ||T1||/||T2|| : 3.0094 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 | | 0.819181 | | 1 2 | 2 1 | 64 | | -0.398453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.096136 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.074540 | | 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.063137 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.086401 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.063404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.189796 Printed all double excitations greater than 0.063067 ******************************************************************************* -------------------------- 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= 0.295201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2133167306 5.8046435140 2 0.2901094150 7.8942787550 3 0.2928898189 7.9699373934 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.080668265786670 @@ 2 2 -107.003875581340736 @@ 2 3 -107.001095177456179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1792 % Double Excitation Contribution (+/-): 1.1448 % / 2.6760 % ||T1||/||T2|| : 5.0172 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 | | 0.836291 | | 1 2 | 2 1 | 64 | | -0.414547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.049740 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.042210 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.045676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5475 % Double Excitation Contribution (+/-): 1.0414 % / 2.4110 % ||T1||/||T2|| : 5.2882 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 | | 0.745508 | | 2 1 | 2 2 | 33 | | 0.508168 | | 2 1 | 3 2 | 34 | | 0.259962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.038569 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.038831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4872 % Double Excitation Contribution (+/-): 1.0612 % / 2.4516 % ||T1||/||T2|| : 5.2409 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 | | -0.263189 | | 1 2 | 3 1 | 65 | | -0.766765 | | 1 2 | 4 1 | 66 | | 0.324507 | | 1 2 | 7 1 | 69 | | 0.324071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.040091 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.043543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037485 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= 0.292890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213332 5.805070 2 0.290120 7.894573 3 0.292900 7.970220 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.001084805642535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1844 % Double Excitation Contribution (+/-): 1.1430 % / 2.6725 % ||T1||/||T2|| : 5.0208 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 | | 0.836306 | | 1 2 | 2 1 | 64 | | -0.414568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.049697 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.042166 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.045631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5516 % Double Excitation Contribution (+/-): 1.0400 % / 2.4084 % ||T1||/||T2|| : 5.2914 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 | | 0.745543 | | 2 1 | 2 2 | 33 | | 0.508180 | | 2 1 | 3 2 | 34 | | 0.259955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.038534 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.038796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.196521 Printed all double excitations greater than 0.037140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4915 % Double Excitation Contribution (+/-): 1.0597 % / 2.4488 % ||T1||/||T2|| : 5.2442 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 | | -0.263241 | | 1 2 | 3 1 | 65 | | -0.766800 | | 1 2 | 4 1 | 66 | | 0.324506 | | 1 2 | 7 1 | 69 | | 0.324069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.040055 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.043507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.196460 Printed all double excitations greater than 0.037462 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= 0.290120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213344 5.805377 2 0.290128 7.894781 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.003857139896709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1909 % Double Excitation Contribution (+/-): 1.1408 % / 2.6683 % ||T1||/||T2|| : 5.0252 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 | | 0.836344 | | 1 2 | 2 1 | 64 | | -0.414577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.049644 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.042105 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.045573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.196154 Printed all double excitations greater than 0.039034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5568 % Double Excitation Contribution (+/-): 1.0381 % / 2.4050 % ||T1||/||T2|| : 5.2956 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 | | 0.745569 | | 2 1 | 2 2 | 33 | | 0.508193 | | 2 1 | 3 2 | 34 | | 0.259956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.038489 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.038751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.196527 Printed all double excitations greater than 0.037111 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213604 5.812452 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213607 5.812537 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 -107.080378198895389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3541 % Double Excitation Contribution (+/-): 1.0831 % / 2.5629 % ||T1||/||T2|| : 5.1408 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 | | 0.836767 | | 1 2 | 2 1 | 64 | | -0.414908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.048336 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.040532 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.044109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.196320 Printed all double excitations greater than 0.038189 ******************************************************************************* -------------------------- 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= 0.299045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2146575608 5.8411293594 2 0.2916202282 7.9353900743 3 0.2960075087 8.0547740483 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.079327435598884 @@ 3 2 -107.002364768110780 @@ 3 3 -106.997977487658815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6431 % Double Excitation Contribution : 10.3569 % ||T1||/||T2|| : 2.9420 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 | | 0.817402 | | 1 3 | 2 1 | 80 | | -0.397597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.089486 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064596 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.098812 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.189360 Printed all double excitations greater than 0.064364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4901 % Double Excitation Contribution : 9.5099 % ||T1||/||T2|| : 3.0847 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 | | 0.749960 | | 3 1 | 2 2 | 33 | | 0.499074 | | 3 1 | 3 2 | 34 | | 0.247627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.078402 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079469 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.062761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.190253 Printed all double excitations greater than 0.061676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3923 % Double Excitation Contribution : 9.6077 % ||T1||/||T2|| : 3.0673 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 | | -0.237865 | | 1 3 | 3 1 | 81 | | -0.785910 | | 1 3 | 4 1 | 82 | | 0.311867 | | 1 3 | 7 1 | 85 | | 0.296122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | -0.064805 | | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.082110 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.092682 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.069393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.190150 Printed all double excitations greater than 0.061993 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= 0.296008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214671 5.841492 2 0.291634 7.935752 3 0.296019 8.055085 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.997966062485744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6594 % Double Excitation Contribution : 10.3406 % ||T1||/||T2|| : 2.9446 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 | | 0.817474 | | 1 3 | 2 1 | 80 | | -0.397636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.089368 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064553 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.098708 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.189377 Printed all double excitations greater than 0.064314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5032 % Double Excitation Contribution : 9.4968 % ||T1||/||T2|| : 3.0871 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 | | 0.750036 | | 3 1 | 2 2 | 33 | | 0.499084 | | 3 1 | 3 2 | 34 | | 0.247623 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.078320 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079385 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.062725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.190266 Printed all double excitations greater than 0.061634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4055 % Double Excitation Contribution : 9.5945 % ||T1||/||T2|| : 3.0696 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 | | -0.237931 | | 1 3 | 3 1 | 81 | | -0.785962 | | 1 3 | 4 1 | 82 | | 0.311873 | | 1 3 | 7 1 | 85 | | 0.296133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | -0.064783 | | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.082022 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.092592 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.069357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.190164 Printed all double excitations greater than 0.061950 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= 0.291634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214690 5.842011 2 0.291642 7.935973 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.002343353531899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6824 % Double Excitation Contribution : 10.3176 % ||T1||/||T2|| : 2.9483 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 | | 0.817588 | | 1 3 | 2 1 | 80 | | -0.397679 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.089200 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.064490 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.098561 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.189402 Printed all double excitations greater than 0.064242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5219 % Double Excitation Contribution : 9.4781 % ||T1||/||T2|| : 3.0904 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 | | 0.750131 | | 3 1 | 2 2 | 33 | | 0.499103 | | 3 1 | 3 2 | 34 | | 0.247656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.078176 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.079246 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.062681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.190286 Printed all double excitations greater than 0.061573 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215005 5.850575 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215004 5.850565 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 -107.078980666466350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0563 % Double Excitation Contribution : 9.9437 % ||T1||/||T2|| : 3.0094 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 | | 0.819181 | | 1 3 | 2 1 | 80 | | -0.398453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.086401 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.063404 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.096136 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.074540 | | 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.063137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.189796 Printed all double excitations greater than 0.063067 ******************************************************************************* -------------------------- 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= 0.295201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2133167306 5.8046435140 2 0.2901094150 7.8942787550 3 0.2928898189 7.9699373934 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.080668265786642 @@ 3 2 -107.003875581340736 @@ 3 3 -107.001095177456165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1792 % Double Excitation Contribution (+/-): 1.1448 % / 2.6760 % ||T1||/||T2|| : 5.0172 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 | | 0.836291 | | 1 3 | 2 1 | 80 | | -0.414547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.045676 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.049740 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.042210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5475 % Double Excitation Contribution (+/-): 1.0414 % / 2.4110 % ||T1||/||T2|| : 5.2882 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 | | 0.745508 | | 3 1 | 2 2 | 33 | | 0.508168 | | 3 1 | 3 2 | 34 | | 0.259962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.038831 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.038569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4872 % Double Excitation Contribution (+/-): 1.0612 % / 2.4516 % ||T1||/||T2|| : 5.2409 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 | | -0.263189 | | 1 3 | 3 1 | 81 | | -0.766765 | | 1 3 | 4 1 | 82 | | 0.324507 | | 1 3 | 7 1 | 85 | | 0.324071 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.040091 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.043543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037485 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= 0.292890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213332 5.805070 2 0.290120 7.894573 3 0.292900 7.970220 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.001084805642520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1844 % Double Excitation Contribution (+/-): 1.1430 % / 2.6725 % ||T1||/||T2|| : 5.0208 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 | | 0.836306 | | 1 3 | 2 1 | 80 | | -0.414568 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.045631 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.049697 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.042166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5516 % Double Excitation Contribution (+/-): 1.0400 % / 2.4084 % ||T1||/||T2|| : 5.2914 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 | | 0.745543 | | 3 1 | 2 2 | 33 | | 0.508180 | | 3 1 | 3 2 | 34 | | 0.259955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.038796 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.038534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.196521 Printed all double excitations greater than 0.037140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4915 % Double Excitation Contribution (+/-): 1.0597 % / 2.4488 % ||T1||/||T2|| : 5.2442 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 | | -0.263241 | | 1 3 | 3 1 | 81 | | -0.766800 | | 1 3 | 4 1 | 82 | | 0.324506 | | 1 3 | 7 1 | 85 | | 0.324069 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.040055 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.043507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.196460 Printed all double excitations greater than 0.037462 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= 0.290120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213344 5.805377 2 0.290128 7.894781 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.003857139896709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1909 % Double Excitation Contribution (+/-): 1.1408 % / 2.6683 % ||T1||/||T2|| : 5.0252 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 | | 0.836344 | | 1 3 | 2 1 | 80 | | -0.414577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.045573 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.049644 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.042105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.196154 Printed all double excitations greater than 0.039034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5568 % Double Excitation Contribution (+/-): 1.0381 % / 2.4050 % ||T1||/||T2|| : 5.2956 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 | | 0.745569 | | 3 1 | 2 2 | 33 | | 0.508193 | | 3 1 | 3 2 | 34 | | 0.259956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.038751 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.038489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.196527 Printed all double excitations greater than 0.037111 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213604 5.812452 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213607 5.812537 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 -107.080378198895360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3541 % Double Excitation Contribution (+/-): 1.0831 % / 2.5629 % ||T1||/||T2|| : 5.1408 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 | | 0.836767 | | 1 3 | 2 1 | 80 | | -0.414908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.044109 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.048336 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.040532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.196320 Printed all double excitations greater than 0.038189 ******************************************************************************* -------------------------- 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= 0.352495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2743273179 7.4648260464 2 0.2756158255 7.4998881215 3 0.3487884526 9.4910165930 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.019657678471319 @@ 4 2 -107.018369170878984 @@ 4 3 -106.945196543711106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0087 % Double Excitation Contribution : 9.9913 % ||T1||/||T2|| : 3.0015 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 | | 0.534672 | | 2 3 | 2 1 | 65 | | 0.344211 | | 3 2 | 1 1 | 33 | | 0.534672 | | 3 2 | 2 1 | 34 | | 0.344211 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.063638 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9038 Printed all single excitations greater than 0.189746 Printed all double excitations greater than 0.063218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1625 % Double Excitation Contribution : 9.8375 % ||T1||/||T2|| : 3.0274 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 | | 0.537165 | | 2 3 | 2 1 | 65 | | 0.343072 | | 3 2 | 1 1 | 33 | | -0.537165 | | 3 2 | 2 1 | 34 | | -0.343073 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.063430 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9058 Printed all single excitations greater than 0.189908 Printed all double excitations greater than 0.062730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0005 % Double Excitation Contribution : 9.9995 % ||T1||/||T2|| : 3.0001 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 | | -0.383333 | | 2 3 | 2 1 | 65 | | 0.517611 | | 3 2 | 1 1 | 33 | | -0.383283 | | 3 2 | 2 1 | 34 | | 0.517544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018542 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.013776 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.016980 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.029799 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.035480 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.060342 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022111 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.018766 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.015428 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.016854 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.012856 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.023918 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.025970 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.046960 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.015318 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.034537 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.032475 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.046430 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.040452 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015700 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.014143 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.027754 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.034216 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.054890 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020497 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.013590 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.015004 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.019967 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016263 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.023518 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.028660 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014456 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.019714 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.023464 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.023769 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043133 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.013270 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.029306 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.026939 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.019295 | | 2 1 3 1 | 3 6 1 2 | 66 62 | 23756 | 0.014460 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.026846 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.020971 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.033080 | | 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | 0.014302 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.036857 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.023240 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.025968 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.026243 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.039947 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.032567 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.015006 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.019969 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016266 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.023521 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.028664 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.023921 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.025974 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.046966 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.015320 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034541 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.032479 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.019298 | | 4 2 1 2 | 8 8 1 1 | 8 120 | 29150 | 0.014462 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.026849 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.020974 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.033085 | | 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | 0.014304 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.036862 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.023243 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.025972 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.026246 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.035484 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.060350 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022114 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.046436 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.040458 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015702 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.014145 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.014458 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.019717 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018544 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.013777 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.016982 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.027757 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.016856 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.013592 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012857 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.023467 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.023772 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043139 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.013271 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.029310 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.026942 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.034220 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.054897 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020499 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.039953 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.032571 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.029803 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.018768 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.015430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.189737 Printed all double excitations greater than 0.012649 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= 0.348788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274340 7.465166 2 0.275627 7.500189 3 0.348800 9.491334 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.945184888077293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0259 % Double Excitation Contribution : 9.9741 % ||T1||/||T2|| : 3.0043 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 | | 0.534726 | | 2 3 | 2 1 | 65 | | 0.344247 | | 3 2 | 1 1 | 33 | | 0.534726 | | 3 2 | 2 1 | 34 | | 0.344247 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.063559 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9039 Printed all single excitations greater than 0.189764 Printed all double excitations greater than 0.063163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1802 % Double Excitation Contribution : 9.8198 % ||T1||/||T2|| : 3.0304 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 | | 0.537247 | | 2 3 | 2 1 | 65 | | 0.343069 | | 3 2 | 1 1 | 33 | | -0.537247 | | 3 2 | 2 1 | 34 | | -0.343069 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.063354 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.063354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9059 Printed all single excitations greater than 0.189927 Printed all double excitations greater than 0.062673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0195 % Double Excitation Contribution : 9.9805 % ||T1||/||T2|| : 3.0032 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 | | -0.383373 | | 2 3 | 2 1 | 65 | | 0.517660 | | 3 2 | 1 1 | 33 | | -0.383324 | | 3 2 | 2 1 | 34 | | 0.517593 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018538 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.013771 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.016979 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.029743 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.035431 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.060269 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022087 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.018746 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.015421 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.016836 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.012853 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.023875 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.025916 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.046896 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.015293 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.034514 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.032467 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.046401 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.040445 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015694 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.014141 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.027692 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.034160 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.054810 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020468 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.013584 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.014960 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.019928 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.016233 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.023487 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.028633 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.014445 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.019705 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.023413 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.023709 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043061 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.013245 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.029281 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.026929 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.019255 | | 2 1 3 1 | 3 6 1 2 | 66 62 | 23756 | 0.014432 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.026804 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.020938 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.033045 | | 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | 0.014287 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.036825 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.023227 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.025958 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.026237 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.039917 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.032560 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012639 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.014962 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.019930 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.016235 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.023490 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.028637 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.023878 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.025920 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.046902 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.015295 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034518 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.032471 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.019257 | | 4 2 1 2 | 8 8 1 1 | 8 120 | 29150 | 0.014434 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.026808 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.020941 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.033049 | | 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | 0.014288 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.036830 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.023230 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.025961 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.026240 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.035435 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.060277 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022089 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.046407 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.040450 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015696 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.014143 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.014447 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.019707 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018541 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.013773 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.016981 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.027696 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.016838 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.013585 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012855 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.023416 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.023712 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043066 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.013247 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.029285 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.026932 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.034164 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.054817 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020470 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.039922 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.032564 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012640 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.029747 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.018748 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.015423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.189757 Printed all double excitations greater than 0.012637 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= 0.275627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274555 7.471014 2 0.275831 7.505735 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= 0.275831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274555 7.471008 2 0.275831 7.505731 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 -107.018154465795135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3423 % Double Excitation Contribution : 9.6577 % ||T1||/||T2|| : 3.0585 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 | | 0.535678 | | 2 3 | 2 1 | 65 | | 0.344734 | | 3 2 | 1 1 | 33 | | 0.535678 | | 3 2 | 2 1 | 34 | | 0.344734 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.014215 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026682 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.020041 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023022 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.038764 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.014996 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.018493 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014455 | | 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.012488 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.017534 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012502 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.031433 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.035767 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.062132 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.022261 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.047730 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.042015 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.015995 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014463 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012829 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.030733 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.025116 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.019784 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022206 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.035277 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.014172 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.017032 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012693 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.019563 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.014674 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.027271 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.021440 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.033576 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | 0.014363 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.037833 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.023247 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.026537 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.030517 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.033970 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.056694 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.020347 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041033 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.033996 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.012764 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.017602 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.013441 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.022469 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.023456 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.017112 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016725 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017865 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.026737 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.019745 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.019563 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.014674 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.027271 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.021440 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.033576 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.014363 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.037833 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.031433 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035767 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.062132 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.022261 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.047730 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.042015 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.015995 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014463 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012829 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.017602 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.013441 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.022469 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.023456 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.017112 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016725 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017865 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023022 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.038764 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.014996 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.030733 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.025116 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.023247 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.026537 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026682 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019784 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.017032 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012693 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.014215 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.017534 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012502 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.030517 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.033970 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.056694 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.020347 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.041033 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.033996 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.012764 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022206 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.035277 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.014172 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.026737 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.019745 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.020041 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.018493 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014455 | | 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.012488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.190097 Printed all double excitations greater than 0.012431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5050 % Double Excitation Contribution : 9.4950 % ||T1||/||T2|| : 3.0874 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 | | 0.538226 | | 2 3 | 2 1 | 65 | | 0.343525 | | 3 2 | 1 1 | 33 | | -0.538226 | | 3 2 | 2 1 | 34 | | -0.343525 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.061886 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.061886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9072 Printed all single excitations greater than 0.190268 Printed all double excitations greater than 0.061628 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274557 7.471083 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 -107.019427744783385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3464 % Double Excitation Contribution : 9.6536 % ||T1||/||T2|| : 3.0592 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 | | 0.535692 | | 2 3 | 2 1 | 65 | | 0.344741 | | 3 2 | 1 1 | 33 | | 0.535692 | | 3 2 | 2 1 | 34 | | 0.344741 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.014214 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026679 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.020035 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023018 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.038753 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.014995 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.018495 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.014457 | | 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.012490 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.017533 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012503 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.031419 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.035752 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.062109 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.022253 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.047717 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.042009 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.015993 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014462 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012829 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.030729 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.025115 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.019778 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022200 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.035267 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.014170 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.017033 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012695 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.019555 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.014668 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.027263 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.021432 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.033567 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | 0.014359 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.037822 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.023244 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.026532 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.030504 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.033954 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.056672 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.020338 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041023 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.033992 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.012762 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.017599 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.013438 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.022465 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.023452 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.017111 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016724 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017865 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.026734 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.019744 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.019555 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.014668 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.027263 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.021432 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.033567 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.014359 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.037822 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.031419 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035752 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.062109 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.022253 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.047717 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.042009 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.015993 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014462 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012829 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.017599 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.013438 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.022465 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.023452 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.017111 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016724 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017865 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023018 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.038753 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.014995 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.030729 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.025115 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.023244 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.026532 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026679 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019778 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.017033 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012695 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.014214 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.017533 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012503 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.030504 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.033954 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.056672 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.020338 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.041023 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.033992 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.012762 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022200 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.035267 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.014170 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.026734 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.019744 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.020035 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.018495 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.014457 | | 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.012490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.190101 Printed all double excitations greater than 0.012428 ******************************************************************************* -------------------------- 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= 0.352032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2727982826 7.4232188800 2 0.2754988581 7.4967052783 3 0.3485150375 9.4835765892 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.021186713747781 @@ 4 2 -107.018486138218080 @@ 4 3 -106.945469958827573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5324 % Double Excitation Contribution (+/-): 0.9262 % / 2.5414 % ||T1||/||T2|| : 5.2762 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 | | 0.546998 | | 2 3 | 2 1 | 65 | | 0.357666 | | 2 3 | 3 1 | 66 | | 0.196739 | | 3 2 | 1 1 | 33 | | 0.547007 | | 3 2 | 2 1 | 34 | | 0.357659 | | 3 2 | 3 1 | 35 | | 0.196741 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011589 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013712 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009889 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011672 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.020093 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007722 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009224 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007661 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008978 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016126 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018461 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032198 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.011506 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024581 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.021560 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008204 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015966 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013086 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008965 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010786 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012401 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017962 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007670 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.010113 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.010543 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.007549 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.007874 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.013569 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.014453 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010611 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011329 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.016171 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.017588 | | 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007531 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.017583 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.019679 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010632 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012051 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011590 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013681 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.015093 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017189 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023462 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.029218 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010425 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018165 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021086 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014842 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.017423 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.008439 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.009519 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.010741 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.011960 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010840 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012388 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.008049 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.009003 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008757 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007935 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009336 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011561 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013791 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008580 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010247 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010113 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010543 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007549 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007874 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.013569 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.014453 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010611 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011328 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.016171 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017588 | | 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007530 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017583 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019678 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016126 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018460 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032198 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011506 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024581 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.021560 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008204 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008439 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.009519 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.010741 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011961 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010841 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012389 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.008049 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.009004 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008757 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007935 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009336 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011672 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020093 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007722 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015966 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013087 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010632 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012051 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011590 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013681 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011589 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013712 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008966 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.023461 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012401 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007670 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.014842 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008581 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008978 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015093 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017189 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029217 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010425 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021086 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.017423 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010786 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017962 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013792 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010247 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009889 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009224 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007661 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018165 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196502 Printed all double excitations greater than 0.007449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4229 % Double Excitation Contribution (+/-): 0.9618 % / 2.6153 % ||T1||/||T2|| : 5.1919 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 | | 0.555334 | | 2 3 | 2 1 | 65 | | 0.354398 | | 3 2 | 1 1 | 33 | | -0.555341 | | 3 2 | 2 1 | 34 | | -0.354402 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011757 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013912 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010554 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.012092 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.020374 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.007829 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.009478 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.009125 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.016846 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019127 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.033063 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011837 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025116 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.021962 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.008366 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016009 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.013035 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008976 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010827 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012716 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017939 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.010326 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.010757 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007706 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008027 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.013835 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.014721 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.010817 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.011537 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.016461 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.017887 | | 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | 0.007652 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017890 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.020011 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.010790 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.012230 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011777 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.013900 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.015407 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007825 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017549 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.024369 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.029797 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007612 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010633 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018861 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021450 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.015300 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.017671 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.008427 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.009491 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.010707 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.011899 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.010776 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.012304 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007996 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008938 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008684 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007860 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009245 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011901 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013732 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008673 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.010096 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010326 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010756 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007706 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008027 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.013835 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.014721 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010816 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011537 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.016461 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017887 | | 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007652 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017889 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.020011 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016846 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019127 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033062 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011837 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025115 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.021962 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008366 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008426 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.009491 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.010707 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011898 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010776 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012303 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007996 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008937 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008684 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007859 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009245 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012092 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020373 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007829 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016009 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013035 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010790 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012230 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011777 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013900 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011757 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013912 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.007825 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008976 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024369 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012716 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.007612 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015300 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008673 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009125 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015406 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017549 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029797 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010632 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021450 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.017671 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010827 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017938 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013731 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010096 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010554 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009478 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018861 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.007565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1649 % Double Excitation Contribution (+/-): 1.1873 % / 2.6478 % ||T1||/||T2|| : 5.0075 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 | | -0.402646 | | 2 3 | 2 1 | 65 | | 0.527193 | | 3 2 | 1 1 | 33 | | -0.404250 | | 3 2 | 2 1 | 34 | | 0.529378 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008210 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009783 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.008678 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.015704 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017316 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.030698 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010962 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009540 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.008537 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.012385 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014216 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024871 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.008333 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018313 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.017101 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023604 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.020690 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007975 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.015281 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015891 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.024549 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.027829 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009910 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.008005 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.007890 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010213 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010527 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.008305 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008551 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011609 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012403 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013724 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015107 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008870 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010393 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.011715 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.026713 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013698 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.022578 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022944 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011015 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014413 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015630 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.012258 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.014185 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009438 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.009918 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.012788 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.013766 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.009781 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.010789 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.015322 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.016964 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.016699 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.018860 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.010426 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.011896 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.011204 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.013284 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.011324 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.013427 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017240 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020220 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.014167 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.016658 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.007974 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.007859 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.010173 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.010485 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008272 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008517 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.011563 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.012354 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013670 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015047 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012335 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014161 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024773 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.008301 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018241 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017033 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009399 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.009877 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.012735 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.013709 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.009740 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.010744 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.015258 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.016894 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.016630 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.018781 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.010383 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.011846 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.011157 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.013230 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.011278 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.013372 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017242 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.030570 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010916 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023506 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.020604 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007942 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008835 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010352 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008178 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009744 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.008642 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.026604 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.015218 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022488 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.024446 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010971 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.008502 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012209 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.014108 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011669 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013644 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022853 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015568 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014128 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015825 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.027713 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009868 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020136 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.016589 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.015641 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009501 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014356 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196127 Printed all double excitations greater than 0.007833 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= 0.348515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272815 7.423674 2 0.275518 7.497231 3 0.348537 9.484184 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.945447624665277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5388 % Double Excitation Contribution (+/-): 0.9243 % / 2.5369 % ||T1||/||T2|| : 5.2813 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 | | 0.547006 | | 2 3 | 2 1 | 65 | | 0.357705 | | 2 3 | 3 1 | 66 | | 0.196722 | | 3 2 | 1 1 | 33 | | 0.547017 | | 3 2 | 2 1 | 34 | | 0.357702 | | 3 2 | 3 1 | 35 | | 0.196725 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011584 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013707 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009874 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011656 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.020072 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007712 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009219 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007659 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008976 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016095 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018430 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.032159 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.011492 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024566 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.021552 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008201 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015959 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013083 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008951 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010769 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.012384 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017942 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007665 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.010092 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.010521 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.007535 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.007860 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.013544 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.014430 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010594 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.011311 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.016149 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.017568 | | 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007522 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.017564 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.019660 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010623 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.012043 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011583 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013674 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.015062 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017158 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023419 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.029176 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010412 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018147 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021071 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014834 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.017415 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.008429 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.009507 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.010731 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.011950 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010833 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012380 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.008044 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008999 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008753 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007933 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009333 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011551 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013783 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008577 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010243 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010092 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010521 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007535 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007860 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.013543 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.014429 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010594 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011310 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.016148 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017567 | | 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007522 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017564 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019659 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016095 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018429 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032158 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011492 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024565 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.021552 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008201 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008429 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.009508 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.010731 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011950 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010833 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012380 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.008044 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008999 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008753 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007933 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009333 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011657 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020072 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007713 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015959 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013083 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010622 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012042 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011583 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013673 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011584 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013707 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008951 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.023419 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012384 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007665 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.014833 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008577 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008976 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015062 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017158 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029175 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010412 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021070 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.017415 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010769 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017942 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013783 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010243 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009874 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009219 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007659 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018147 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196508 Printed all double excitations greater than 0.007442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4295 % Double Excitation Contribution (+/-): 0.9599 % / 2.6107 % ||T1||/||T2|| : 5.1968 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 | | 0.555376 | | 2 3 | 2 1 | 65 | | 0.354400 | | 3 2 | 1 1 | 33 | | -0.555373 | | 3 2 | 2 1 | 34 | | -0.354398 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011752 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013907 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010540 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.012077 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.020352 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.007821 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.009473 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.009122 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.016818 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019098 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.033022 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011823 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025100 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.021954 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.008362 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016000 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.013030 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008960 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010810 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012696 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017917 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.010304 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.010734 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007691 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008013 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.013813 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.014699 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.010799 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.011520 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.016442 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.017868 | | 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | 0.007644 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017872 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019994 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.010782 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.012222 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011770 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.013892 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.015375 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007809 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017518 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.024330 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.029755 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007600 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010619 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018844 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021435 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.015292 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.017664 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.008415 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.009478 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.010696 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.011887 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.010766 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.012294 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007990 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008932 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008679 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007857 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009242 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011891 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013723 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008669 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.010093 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.010304 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010734 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007691 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008013 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.013813 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.014699 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010799 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011521 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.016442 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017868 | | 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007644 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017873 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019994 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016818 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019098 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.033022 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011823 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025100 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.021954 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008362 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008415 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.009478 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.010696 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011887 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010766 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012294 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007990 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008932 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008680 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007857 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009242 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012077 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020352 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007821 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016000 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013030 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010782 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012222 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011770 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013892 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011752 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013907 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.007809 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008960 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.024330 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012696 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.007600 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015292 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008669 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009122 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.015375 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017518 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.029756 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010619 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021435 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.017665 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010810 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017917 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013723 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010093 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010540 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009473 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018844 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.196397 Printed all double excitations greater than 0.007558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1728 % Double Excitation Contribution (+/-): 1.1846 % / 2.6425 % ||T1||/||T2|| : 5.0129 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 | | -0.402699 | | 2 3 | 2 1 | 65 | | 0.527198 | | 3 2 | 1 1 | 33 | | -0.404298 | | 3 2 | 2 1 | 34 | | 0.529379 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008207 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009780 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.008674 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.015679 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017289 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.030659 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010948 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009532 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.007827 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.008528 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.012360 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014192 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024834 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.008321 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018302 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.017095 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023588 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.020681 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007971 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.015254 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015863 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.024512 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.027791 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009897 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.007986 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.007872 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010195 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.010509 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.008290 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008537 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011594 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.012388 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013710 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015093 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008864 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010387 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.011688 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.026660 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.013673 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.022543 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022908 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011000 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014403 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015616 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.012253 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.014179 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009420 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.009899 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.012769 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.013746 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.009766 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.010774 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.015305 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.016946 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.016684 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.018843 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.010418 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.011887 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.011196 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.013276 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.011319 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.013422 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017225 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020205 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.014160 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.016650 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.007954 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.007841 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.010155 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.010467 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008257 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008503 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.011548 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.012339 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013656 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.015033 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012310 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014138 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024736 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.008289 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018230 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.017027 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009381 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.009858 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.012716 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.013689 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.009726 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.010729 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.015242 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.016875 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.016615 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.018765 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.010375 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.011838 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.011150 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.013221 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.011273 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.013366 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017214 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.030532 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010902 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023490 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.020596 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007938 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008829 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010346 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008175 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009741 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.008638 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.026552 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.015191 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022454 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.024410 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010956 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.008493 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.012204 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.014101 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011642 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.013619 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022817 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015554 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014122 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015797 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.027676 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009856 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020122 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.016582 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.015616 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009493 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014346 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.007825 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= 0.275518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272969 7.427863 2 0.275710 7.502462 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= 0.275710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272971 7.427922 2 0.275713 7.502521 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 -107.018272425787771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6692 % Double Excitation Contribution (+/-): 0.8855 % / 2.4452 % ||T1||/||T2|| : 5.3873 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 | | 0.547273 | | 2 3 | 2 1 | 65 | | 0.357858 | | 2 3 | 3 1 | 66 | | 0.197276 | | 3 2 | 1 1 | 33 | | 0.547274 | | 3 2 | 2 1 | 34 | | 0.357857 | | 3 2 | 3 1 | 35 | | 0.197276 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011518 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013640 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009520 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011315 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.019621 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007550 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009094 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007620 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008940 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015494 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.017832 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031368 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.011202 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024244 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.021434 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008142 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007383 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015769 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013018 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008546 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010388 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.011983 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017447 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007537 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009534 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.010042 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.007531 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.013012 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.013957 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010200 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010952 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.015706 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.017162 | | 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007346 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.017202 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.019314 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010462 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011888 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011462 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013551 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014365 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016477 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022608 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028294 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010087 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.017795 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020717 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014710 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.017294 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.008122 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.009239 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.010467 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.011714 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010631 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012188 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007937 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008898 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008686 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007889 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009289 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011348 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013575 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008510 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010179 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009534 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010042 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007531 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.013012 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.013957 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010200 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010952 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.015706 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017162 | | 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007346 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017202 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019314 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015494 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.017832 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.031367 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011202 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024244 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.021434 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008142 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007383 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008122 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.009239 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.010467 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011714 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010631 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012188 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007937 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008898 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008686 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007889 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009289 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011315 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019621 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007550 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015769 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013018 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010462 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.011888 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011462 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013551 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011518 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013640 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008546 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022608 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011983 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007537 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.014710 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008510 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008940 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014365 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016477 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.028294 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010087 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020717 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.017294 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010388 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017447 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013575 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010179 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009520 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009093 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007620 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017795 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196641 Printed all double excitations greater than 0.007300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5620 % Double Excitation Contribution (+/-): 0.9193 % / 2.5188 % ||T1||/||T2|| : 5.2997 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 | | 0.555723 | | 2 3 | 2 1 | 65 | | 0.354536 | | 3 2 | 1 1 | 33 | | -0.555723 | | 3 2 | 2 1 | 34 | | -0.354536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011686 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013840 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010265 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011776 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019912 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.007666 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.009365 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007422 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.009087 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.016291 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018536 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.032235 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011539 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024776 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.021836 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.008304 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007515 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.015810 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.012964 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008563 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010442 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012290 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017429 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.009730 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.010242 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007675 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.013268 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.014214 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.010395 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.011153 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.015989 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.017453 | | 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | 0.007465 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017502 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019642 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.010618 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.012064 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011647 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.013769 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.014677 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007478 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016834 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.023500 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.028868 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010289 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018483 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021076 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.015166 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.017543 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.008103 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.009205 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.010427 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.011646 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.010560 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.012098 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007880 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008829 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008610 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007810 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009196 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011683 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013513 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.008598 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.010028 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009730 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010242 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007675 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.013268 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.014214 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010395 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.011153 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.015989 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017453 | | 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007465 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017502 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019642 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.016291 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018536 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.032235 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011539 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024776 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.021836 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008304 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007515 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008103 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.009205 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.010427 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011646 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010560 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012098 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007880 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008829 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008610 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007810 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009196 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011776 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019912 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007666 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015810 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.012964 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010618 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.012064 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011647 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013769 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011686 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013840 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.007478 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008563 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.023500 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012290 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015166 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008598 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009087 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014677 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016834 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.028868 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010289 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021076 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.017543 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010442 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017429 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013513 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010028 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010265 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009365 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007422 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018483 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.196532 Printed all double excitations greater than 0.007417 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272978 7.428119 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 -107.021006634798127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6732 % Double Excitation Contribution (+/-): 0.8844 % / 2.4424 % ||T1||/||T2|| : 5.3906 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 | | 0.547284 | | 2 3 | 2 1 | 65 | | 0.357875 | | 2 3 | 3 1 | 66 | | 0.197273 | | 3 2 | 1 1 | 33 | | 0.547285 | | 3 2 | 2 1 | 34 | | 0.357874 | | 3 2 | 3 1 | 35 | | 0.197273 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011515 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013637 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.009509 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011304 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.019606 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007545 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.009089 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007618 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008939 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015477 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.017814 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031343 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.011192 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024231 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.021429 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008139 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007382 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015762 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.013016 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.008535 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010378 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.011970 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017434 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007535 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.009520 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.010028 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.007522 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.012999 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.013943 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.010188 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.010941 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.015694 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.017150 | | 2 1 3 1 | 24 4 1 2 | 87 60 | (-) 23589 | -0.007341 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.017190 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.019303 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010457 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011883 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011458 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.013547 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014346 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016457 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022582 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028270 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010078 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.017782 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.020707 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.014705 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.017290 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.008115 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.009231 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.010461 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.011707 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010625 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012182 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.007934 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.008895 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008683 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007887 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009287 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011341 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013570 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008506 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010177 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009520 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010028 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007522 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.012999 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.013943 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.010188 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010941 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.015694 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.017150 | | 4 2 1 2 | 13 6 2 1 | 29 118 | (-) 28983 | -0.007341 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017190 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019303 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015477 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.017814 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.031343 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011192 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024231 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.021429 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008139 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007382 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008115 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.009231 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.010461 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.011707 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010625 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012182 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007934 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008895 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008683 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007887 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009287 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011304 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019607 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007545 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015762 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.013016 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010457 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.011883 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011458 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013547 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011515 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013637 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008535 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022582 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011970 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007535 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.014705 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008506 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008939 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.014346 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016457 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.028270 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010078 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020707 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.017290 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010378 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017434 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013570 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010177 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009509 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.009089 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007618 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017782 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196645 Printed all double excitations greater than 0.007296 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9782733532 Total MP2 energy: -107.2888669452 Total CC2 energy: -107.2938131100 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1953190 | 5.31490 | 42867.561 | 91.11 | | ^1A1 | 2 | 0.2400148 | 6.53113 | 52677.150 | 91.31 | | ^1A1 | 3 | 0.2433093 | 6.62078 | 53400.210 | 90.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1940248 | 5.27968 | 42583.515 | 96.61 | | ^3A1 | 2 | 0.2369091 | 6.44662 | 51995.527 | 96.92 | | ^3A1 | 3 | 0.2394571 | 6.51596 | 52554.758 | 96.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1784990 | 4.85720 | 39176.001 | 90.87 | | ^1B1 | 2 | 0.2571949 | 6.99863 | 56447.760 | 91.27 | | ^1B1 | 3 | 0.2595305 | 7.06218 | 56960.356 | 91.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1781258 | 4.84705 | 39094.103 | 96.60 | | ^3B1 | 2 | 0.2564358 | 6.97797 | 56281.154 | 96.73 | | ^3B1 | 3 | 0.2575535 | 7.00839 | 56526.464 | 96.70 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1784990 | 4.85720 | 39176.001 | 90.87 | | ^1B2 | 2 | 0.2571949 | 6.99863 | 56447.760 | 91.27 | | ^1B2 | 3 | 0.2595305 | 7.06218 | 56960.356 | 91.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1781258 | 4.84705 | 39094.103 | 96.60 | | ^3B2 | 2 | 0.2564358 | 6.97797 | 56281.154 | 96.73 | | ^3B2 | 3 | 0.2575535 | 7.00839 | 56526.464 | 96.70 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2400148 | 6.53114 | 52677.170 | 90.96 | | ^1A2 | 2 | 0.2412356 | 6.56436 | 52945.098 | 91.22 | | ^1A2 | 3 | 0.3068424 | 8.34961 | 67344.132 | 90.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2394558 | 6.51592 | 52554.471 | 96.79 | | ^3A2 | 2 | 0.2410593 | 6.55956 | 52906.398 | 96.66 | | ^3A2 | 3 | 0.3067868 | 8.34809 | 67331.915 | 96.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0984941290 2 ^1A1 -107.0537983500 3 ^1A1 -107.0505038506 1 ^3A1 -107.0997883371 2 ^3A1 -107.0569040565 3 ^3A1 -107.0543560120 1 ^1B1 -107.1153141147 2 ^1B1 -107.0366181886 3 ^1B1 -107.0342826294 1 ^3B1 -107.1156872699 2 ^3B1 -107.0373773033 3 ^3B1 -107.0362595853 1 ^1B2 -107.1153141147 2 ^1B2 -107.0366181886 3 ^1B2 -107.0342826294 1 ^3B2 -107.1156872699 2 ^3B2 -107.0373773033 3 ^3B2 -107.0362595853 1 ^1A2 -107.0537982604 2 ^1A2 -107.0525774910 3 ^1A2 -106.9869706650 1 ^3A2 -107.0543573166 2 ^3A2 -107.0527538220 3 ^3A2 -106.9870263298 Total SCF energy: -106.9782733532 Total RSTAR energy: -107.2938131100 Total CCSD energy: -107.2826567885 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2372704 | 6.45646 | 52074.825 | 95.09 | | ^1A1 | 2 | 0.2775802 | 7.55334 | 60921.802 | 95.02 | | ^1A1 | 3 | 0.2912000 | 7.92395 | 63911.010 | 94.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2329488 | 6.33886 | 51126.349 | 98.35 | | ^3A1 | 2 | 0.2705886 | 7.36309 | 59387.324 | 98.46 | | ^3A1 | 3 | 0.2751062 | 7.48602 | 60378.830 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2195598 | 5.97453 | 48187.810 | 94.95 | | ^1B1 | 2 | 0.2952548 | 8.03429 | 64800.938 | 95.09 | | ^1B1 | 3 | 0.2990450 | 8.13743 | 65632.798 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2172587 | 5.91191 | 47682.776 | 98.32 | | ^3B1 | 2 | 0.2928249 | 7.96817 | 64267.632 | 98.38 | | ^3B1 | 3 | 0.2952009 | 8.03282 | 64789.099 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2195598 | 5.97453 | 48187.810 | 94.95 | | ^1B2 | 2 | 0.2952548 | 8.03429 | 64800.938 | 95.09 | | ^1B2 | 3 | 0.2990450 | 8.13743 | 65632.798 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2172587 | 5.91191 | 47682.776 | 98.32 | | ^3B2 | 2 | 0.2928249 | 7.96817 | 64267.632 | 98.38 | | ^3B2 | 3 | 0.2952009 | 8.03282 | 64789.099 | 98.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2775802 | 7.55334 | 60921.818 | 94.89 | | ^1A2 | 2 | 0.2787853 | 7.58613 | 61186.290 | 95.10 | | ^1A2 | 3 | 0.3524952 | 9.59188 | 77363.750 | 95.07 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2751059 | 7.48601 | 60378.767 | 98.39 | | ^3A2 | 2 | 0.2784756 | 7.57771 | 61118.337 | 98.33 | | ^3A2 | 3 | 0.3520319 | 9.57927 | 77262.062 | 98.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0453864256 2 ^1A1 -107.0050766312 3 ^1A1 -106.9914567990 1 ^3A1 -107.0497079981 2 ^3A1 -107.0120682271 3 ^3A1 -107.0075505961 1 ^1B1 -107.0630969678 2 ^1B1 -106.9874019866 3 ^1B1 -106.9836117549 1 ^3B1 -107.0653980716 2 ^3B1 -106.9898319066 3 ^3B1 -106.9874559308 1 ^1B2 -107.0630969678 2 ^1B2 -106.9874019866 3 ^1B2 -106.9836117549 1 ^3B2 -107.0653980716 2 ^3B2 -106.9898319066 3 ^3B2 -106.9874559308 1 ^1A2 -107.0050765573 2 ^1A2 -107.0038715344 3 ^1A2 -106.9301616018 1 ^3A2 -107.0075508801 2 ^3A2 -107.0041811518 3 ^3A2 -106.9306249262 Total SCF energy: -106.9782733532 Total RSTAR energy: -107.2826567885 Total CC3 energy: -107.2939849964 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2319532 | 6.31177 | 50907.845 | 90.10 | | ^1A1 | 2 | 0.2745545 | 7.47101 | 60257.744 | 90.68 | | ^1A1 | 3 | 0.2838826 | 7.72484 | 62305.035 | 88.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2291335 | 6.23504 | 50288.993 | 96.31 | | ^3A1 | 2 | 0.2693539 | 7.32949 | 59116.351 | 96.83 | | ^3A1 | 3 | 0.2729787 | 7.42813 | 59911.897 | 96.67 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2150043 | 5.85057 | 47187.996 | 90.06 | | ^1B1 | 2 | 0.2916416 | 7.93597 | 64007.941 | 90.52 | | ^1B1 | 3 | 0.2960189 | 8.05508 | 64968.646 | 90.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2136068 | 5.81254 | 46881.273 | 96.35 | | ^3B1 | 2 | 0.2901279 | 7.89478 | 63675.704 | 96.56 | | ^3B1 | 3 | 0.2929002 | 7.97022 | 64284.161 | 96.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2150043 | 5.85057 | 47187.996 | 90.06 | | ^1B2 | 2 | 0.2916416 | 7.93597 | 64007.941 | 90.52 | | ^1B2 | 3 | 0.2960189 | 8.05508 | 64968.646 | 90.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2136068 | 5.81254 | 46881.273 | 96.35 | | ^3B2 | 2 | 0.2901279 | 7.89478 | 63675.704 | 96.56 | | ^3B2 | 3 | 0.2929002 | 7.97022 | 64284.161 | 96.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2745573 | 7.47108 | 60258.351 | 90.35 | | ^1A2 | 2 | 0.2758305 | 7.50573 | 60537.803 | 90.51 | | ^1A2 | 3 | 0.3488001 | 9.49133 | 76552.774 | 90.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2729784 | 7.42812 | 59911.825 | 96.67 | | ^3A2 | 2 | 0.2757126 | 7.50252 | 60511.914 | 96.56 | | ^3A2 | 3 | 0.3485374 | 9.48418 | 76495.110 | 96.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0620317862 2 ^1A1 -107.0194305115 3 ^1A1 -107.0101023678 1 ^3A1 -107.0648514841 2 ^3A1 -107.0246310803 3 ^3A1 -107.0210063071 1 ^1B1 -107.0789806665 2 ^1B1 -107.0023433535 3 ^1B1 -106.9979660625 1 ^3B1 -107.0803781989 2 ^3B1 -107.0038571399 3 ^3B1 -107.0010848056 1 ^1B2 -107.0789806665 2 ^1B2 -107.0023433535 3 ^1B2 -106.9979660625 1 ^3B2 -107.0803781989 2 ^3B2 -107.0038571399 3 ^3B2 -107.0010848056 1 ^1A2 -107.0194277448 2 ^1A2 -107.0181544658 3 ^1A2 -106.9451848881 1 ^3A2 -107.0210066348 2 ^3A2 -107.0182724258 3 ^3A2 -106.9454476247 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 25790.193 6493.742 Date and time (Linux) : Wed Jan 22 23:53:46 2020 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 9 minutes 57 seconds Total wall time used in DALTON: 1 hour 48 minutes 16 seconds Date and time (Linux) : Wed Jan 22 23:53:46 2020 Host name : nazare072.cluster