************************************************************************ *************** 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) : Thu Jan 23 07:32:21 2020 Host name : nazare073.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.88999975 Isotope 1 3 : 0.00000000 0.00000000 -2.41000025 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4100002545 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8899997455 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.625114 0.000000 1.000000 0.000000 IC 15.625114 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32344.02 MHz ( 1.078880 cm-1) @ Nuclear repulsion energy : 8.181818181818 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.77999695 1.98255436 6.61308951 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.11 seconds Total CPU time used in HERMIT: 4.39 seconds Total wall time used in HERMIT: 1.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383035 -2.487036 -1.599758 -0.727102 -0.183095 -0.109174 Huckel EWMO eigenvalues for symmetry : 2 -0.734714 -0.125286 Huckel EWMO eigenvalues for symmetry : 3 -0.734714 -0.125286 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 07:32:22 2020 Host name : nazare073.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.16 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -106.874947964 1.83D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975136 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.954543497 9.68D-01 -7.96D-02 4 1 1 0 Virial theorem: -V/T = 2.017105 @ MULPOP Li 0.61; F -0.61; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.981808772 7.84D-02 -2.73D-02 4 1 1 0 Virial theorem: -V/T = 2.002060 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.982427666 2.27D-02 -6.19D-04 4 1 1 0 Virial theorem: -V/T = 2.001004 @ MULPOP Li 0.61; F -0.61; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.982485522 3.89D-03 -5.79D-05 4 1 1 0 Virial theorem: -V/T = 2.001205 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 6 -106.982489077 8.43D-04 -3.56D-06 4 1 1 0 Virial theorem: -V/T = 2.001195 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 7 -106.982489209 1.85D-04 -1.32D-07 4 1 1 0 Virial theorem: -V/T = 2.001195 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 8 -106.982489212 4.55D-05 -3.40D-09 4 1 1 0 Virial theorem: -V/T = 2.001197 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 9 -106.982489213 7.47D-06 -3.87D-10 4 1 1 0 Virial theorem: -V/T = 2.001197 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 10 -106.982489213 1.14D-06 -1.37D-11 4 1 1 0 Virial theorem: -V/T = 2.001197 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 11 -106.982489213 3.66D-07 -3.27D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.982489212702 3.66D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.09887969 -2.46027183 -1.35640493 -0.47561222 -0.01304334 0.04752066 0.05398013 0.13106835 0.16325242 0.17700790 0.22732039 0.33411285 0.41023180 0.44860920 0.48398250 0.50256829 0.62482582 0.67981009 0.79613458 0.84154660 0.98279651 1.10747046 1.21881819 1.22838342 2 B1 -0.45654915 0.02951938 0.09999603 0.19894870 0.27722251 0.45468793 0.48030351 0.58546154 0.65021452 0.91513311 0.99835158 1.23446036 1.33400132 1.34610988 1.44334217 1.46870802 1.96722701 2.43195366 2.73098447 4.27967583 4.73820511 3 B2 -0.45654915 0.02951938 0.09999603 0.19894870 0.27722251 0.45468793 0.48030351 0.58546154 0.65021452 0.91513311 0.99835158 1.23446036 1.33400132 1.34610988 1.44334217 1.46870802 1.96722701 2.43195366 2.73098447 4.27967583 4.73820511 4 A2 0.16325242 0.44860920 0.50256829 0.98279651 1.21881819 1.22838342 1.33692911 1.95817932 2.06562460 4.83074651 5.67889369 12.15233843 12.15488679 15.21237260 15.50689077 31.71408505 E(LUMO) : -0.01304334 au (symmetry 1) - E(HOMO) : -0.45654915 au (symmetry 3) ------------------------------------------ gap : 0.44350581 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.538 0.928 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.982489212702 @ Nuclear repulsion: 8.181818181818 @ Electronic energy: -115.164307394520 @ Final gradient norm: 0.000000366126 Date and time (Linux) : Thu Jan 23 07:32:23 2020 Host name : nazare073.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0000 1.0041 -0.0214 0.0082 -0.0045 0.0420 0.0412 2 Li :s 0.0000 0.0123 0.0320 -0.1163 -0.1300 -0.0681 0.0430 3 Li :s 0.0002 0.0261 0.0366 -0.3143 -7.1426 25.1289 26.1131 4 Li :s 0.0001 -0.0002 0.0308 0.2817 12.5660 -45.1255 -46.2782 5 Li :s -0.0000 0.0001 -0.0013 -0.0088 -2.0264 4.4990 5.0329 6 Li :pz 0.0000 -0.0230 0.0144 -0.0532 0.0271 0.0303 0.0141 7 Li :pz 0.0002 0.0423 0.0299 -0.0935 0.1202 -0.2689 0.2641 8 Li :pz -0.0000 0.0033 0.0048 0.0202 0.0921 1.1529 -0.4364 9 Li :pz 0.0000 -0.0008 -0.0006 0.0037 0.3798 -1.1766 0.8942 10 Li :dxx 0.0000 -0.0004 -0.0019 0.0031 0.0258 -0.0757 -0.0021 11 Li :dyy 0.0000 -0.0004 -0.0019 0.0031 0.0258 -0.0757 -0.0021 12 Li :dzz -0.0000 -0.0020 0.0043 -0.0083 -0.0080 0.0004 -0.1498 13 Li :dxx -0.0001 -0.0057 -0.0090 0.0288 -0.1213 0.3783 0.0288 14 Li :dyy -0.0001 -0.0057 -0.0090 0.0288 -0.1213 0.3783 0.0288 15 Li :dzz 0.0002 -0.0078 0.0035 -0.0213 0.0330 -0.0411 0.7361 16 Li :dxx -0.0000 -0.0003 -0.0047 -0.0394 -1.3606 4.8818 5.1679 17 Li :dyy -0.0000 -0.0003 -0.0047 -0.0394 -1.3606 4.8818 5.1679 18 Li :dzz -0.0000 -0.0001 -0.0014 -0.0120 -1.4356 5.0110 4.8425 19 Li :fxxz 0.0000 -0.0027 -0.0015 0.0080 -0.0012 0.0165 -0.0096 20 Li :fyyz 0.0000 -0.0027 -0.0015 0.0080 -0.0012 0.0165 -0.0096 22 Li :fxxz -0.0000 -0.0038 -0.0017 -0.0010 0.0040 -0.0203 0.0117 23 Li :fyyz -0.0000 -0.0038 -0.0017 -0.0010 0.0040 -0.0203 0.0117 24 Li :fzzz 0.0000 -0.0037 0.0005 0.0072 0.0055 -0.0428 0.0262 25 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0061 -0.0176 0.0081 26 Li :g500 0.0000 0.0005 0.0006 -0.0031 0.0123 -0.0351 0.0163 27 Li :g500 -0.0000 0.0008 -0.0003 0.0017 0.0009 -0.0073 -0.0355 28 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0061 -0.0176 0.0081 29 Li :g500 -0.0000 0.0008 -0.0003 0.0017 0.0009 -0.0073 -0.0355 30 Li :g500 -0.0000 0.0004 0.0006 0.0013 -0.0052 0.0067 -0.0409 31 F :s 1.0018 -0.0002 -0.0083 -0.0001 -0.0000 0.0013 -0.0006 32 F :s 0.0069 0.0117 0.9396 0.0587 0.0206 0.0368 -0.0369 33 F :s 0.0000 -0.0002 0.0092 0.0058 0.0021 -0.0167 0.0086 34 F :s -0.0025 -0.0008 -0.0130 -0.0023 0.0104 -0.0527 0.0376 35 F :s -0.0035 0.0036 -0.0179 0.0351 -0.0396 0.3571 -0.2479 36 F :pz -0.0021 -0.0078 -0.0196 0.9138 -0.0313 -0.0273 -0.0125 37 F :pz 0.0011 0.0021 0.0024 0.0005 0.0058 -0.0218 0.0144 38 F :pz 0.0011 -0.0068 -0.0107 -0.0419 -0.0251 0.1015 -0.0648 39 F :pz 0.0006 0.0001 0.0115 0.0501 0.0182 -0.1356 0.0913 46 F :dxx 0.0002 -0.0004 0.0066 0.0034 0.0027 -0.0223 0.0140 47 F :dyy 0.0002 -0.0004 0.0066 0.0034 0.0027 -0.0223 0.0140 48 F :dzz 0.0002 0.0012 0.0086 -0.0027 0.0033 -0.0204 0.0120 54 F :fzzz -0.0000 0.0005 0.0006 0.0054 0.0025 -0.0107 0.0068 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0470 0.0000 0.0808 0.0162 0.0439 0.0082 0.0000 2 Li :s -0.0580 0.0000 0.3304 0.0829 0.0295 -0.2482 0.0000 3 Li :s -27.6536 -0.0000 59.0721 -10.8389 45.5303 54.4263 -0.0000 4 Li :s 48.3606 0.0000-101.4515 17.4485 -78.3346 -96.3213 0.0000 5 Li :s -3.7243 -0.0000 6.5916 -1.2746 4.0651 4.5590 -0.0000 6 Li :pz 0.0260 -0.0000 -0.0388 0.0093 0.0922 0.0045 -0.0000 7 Li :pz -0.1910 0.0000 -0.8573 -2.2156 1.1058 -1.7600 0.0000 8 Li :pz 1.5786 0.0000 1.3577 2.2566 -1.6255 1.1132 0.0000 9 Li :pz -0.9086 -0.0000 -0.5630 -0.7407 0.5216 -0.3089 -0.0000 10 Li :dxx 0.1547 0.3947 -0.0478 -0.2547 -0.1439 0.3581 0.8429 11 Li :dyy 0.1547 -0.3947 -0.0478 -0.2547 -0.1439 0.3581 -0.8429 12 Li :dzz -0.1786 -0.0000 -0.1053 0.4474 0.5059 -0.2201 -0.0000 13 Li :dxx -0.7107 -1.7694 0.3015 1.2315 0.7704 -1.4885 -3.9065 14 Li :dyy -0.7107 1.7694 0.3015 1.2315 0.7704 -1.4885 3.9065 15 Li :dzz 0.8277 0.0000 0.5028 -2.9068 -2.4118 0.3932 0.0000 16 Li :dxx -5.1806 0.8948 11.8426 -2.4051 9.3424 12.3477 0.8406 17 Li :dyy -5.1806 -0.8948 11.8426 -2.4051 9.3424 12.3477 -0.8406 18 Li :dzz -6.0813 -0.0000 11.6426 -0.8956 10.1556 11.7681 -0.0000 19 Li :fxxz 0.0244 0.0159 0.0314 0.0468 -0.0440 0.0294 -0.0743 20 Li :fyyz 0.0244 -0.0159 0.0314 0.0468 -0.0440 0.0294 0.0743 21 Li :fzzz 0.0251 0.0000 0.0234 -0.0454 -0.0419 -0.0264 0.0000 22 Li :fxxz -0.0829 -0.0493 -0.0702 0.1208 0.1358 0.1583 0.2879 23 Li :fyyz -0.0829 0.0493 -0.0702 0.1208 0.1358 0.1583 -0.2879 24 Li :fzzz -0.0508 -0.0000 -0.0903 -0.2262 0.1508 -0.3141 -0.0000 25 Li :g500 0.0428 0.1349 0.0016 -0.0886 -0.0423 0.1324 0.2941 26 Li :g500 0.0857 -0.0000 0.0032 -0.1772 -0.0845 0.2649 -0.0000 27 Li :g500 -0.0293 0.1342 -0.0168 0.1006 0.1474 0.0953 0.2897 28 Li :g500 0.0428 -0.1349 0.0016 -0.0886 -0.0423 0.1324 -0.2941 29 Li :g500 -0.0293 -0.1342 -0.0168 0.1006 0.1474 0.0953 -0.2897 30 Li :g500 -0.0706 -0.0000 -0.0220 0.1368 0.1958 -0.0911 0.0000 31 F :s 0.0016 0.0000 0.0023 0.0060 -0.0047 0.0146 0.0000 32 F :s -0.0523 0.0000 -0.0063 -0.1118 -0.1287 0.1057 0.0000 33 F :s -0.0158 -0.0000 -0.0303 -0.1118 0.0404 -0.1833 -0.0000 34 F :s 0.0424 0.0000 -0.0636 -0.5051 -0.0277 -0.4536 0.0000 35 F :s -0.1413 -0.0000 0.4438 3.1127 -0.2924 3.5101 -0.0000 36 F :pz 0.0725 -0.0000 0.0647 -0.0555 0.1391 -0.0695 -0.0000 37 F :pz 0.0155 0.0000 -0.0298 -0.0896 -0.0243 -0.0174 0.0000 38 F :pz -0.0757 0.0000 0.1325 0.4311 0.1147 0.0910 0.0000 39 F :pz 0.1262 0.0000 -0.1400 -1.2536 -0.0156 -1.0105 0.0000 43 F :dxx -0.0006 0.0003 -0.0022 -0.0096 0.0026 -0.0141 -0.0000 44 F :dyy -0.0006 -0.0003 -0.0022 -0.0096 0.0026 -0.0141 0.0000 45 F :dzz -0.0017 -0.0000 -0.0023 -0.0057 0.0039 -0.0127 -0.0000 46 F :dxx 0.0013 0.0025 -0.0307 -0.1762 0.0235 -0.2167 -0.0040 47 F :dyy 0.0013 -0.0025 -0.0307 -0.1762 0.0235 -0.2167 0.0040 48 F :dzz -0.0120 -0.0000 -0.0355 -0.1281 0.0395 -0.1929 -0.0000 52 F :fxxz 0.0066 0.0003 -0.0127 -0.0433 -0.0090 -0.0110 0.0002 53 F :fyyz 0.0066 -0.0003 -0.0127 -0.0433 -0.0090 -0.0110 -0.0002 54 F :fzzz 0.0085 -0.0000 -0.0133 -0.0459 -0.0123 -0.0100 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0183 -0.0165 0.0662 -0.0276 -0.1074 -0.0307 -0.0000 2 Li :px -0.0414 -0.1654 -0.2968 0.0768 -1.6577 -0.1800 0.0000 3 Li :px -0.0360 0.4791 2.0720 -0.7583 2.7339 0.1872 0.0000 4 Li :px 0.0036 -1.2317 -1.3060 0.2938 -0.9529 -0.0520 -0.0000 5 Li :dxz -0.0202 0.1183 -0.1711 -0.8344 -0.2417 1.4336 0.0000 6 Li :dxz 0.0305 -0.5136 0.7213 3.7616 1.2222 -6.6000 0.0000 7 Li :dxz -0.0403 0.2715 -0.5077 -1.7940 -0.3025 1.4850 -0.0000 8 Li :fxxx 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 -0.0807 9 Li :fxyy 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 0.2421 10 Li :fxzz -0.0048 0.0096 0.0261 -0.0530 0.0761 -0.1337 0.0000 11 Li :fxxx 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 0.2622 12 Li :fxyy 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 -0.7866 13 Li :fxzz -0.0053 -0.0201 -0.0586 0.1252 -0.1905 0.5624 0.0000 14 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 -0.0074 15 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 0.0222 16 Li :g500 -0.0050 0.0407 -0.0562 -0.2900 -0.0871 0.5043 -0.0000 17 F :px -0.9219 0.0578 -0.0790 0.1862 0.0733 0.0270 -0.0000 18 F :px 0.0050 -0.0016 -0.0004 0.0507 0.0007 -0.0137 0.0000 19 F :px 0.0160 0.0080 0.0034 -0.2525 -0.0001 0.0497 -0.0000 20 F :px -0.0624 0.0050 -0.0137 0.1656 0.0345 -0.1598 -0.0000 23 F :dxz 0.0082 0.0028 -0.0027 -0.0195 0.0084 0.0181 0.0000 27 F :fxxx -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 -0.0000 28 F :fxyy -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 0.0000 29 F :fxzz -0.0034 -0.0011 -0.0007 0.0293 -0.0017 -0.0003 0.0000 Orbital 8 9 10 11 1 Li :px 0.1092 -0.3246 0.0057 -0.0543 2 Li :px 0.3825 0.2983 -0.5477 -0.0387 3 Li :px 0.4232 -2.3430 -0.1395 -0.0298 4 Li :px -0.1224 0.6342 0.0396 0.0019 5 Li :dxz -1.3480 -0.1581 -0.5453 -3.0515 6 Li :dxz 6.2323 1.0822 1.4077 11.5373 7 Li :dxz -0.8321 -0.1403 -0.7658 -1.2600 8 Li :fxxx 0.0910 -0.1559 0.0240 -0.0228 9 Li :fxyy 0.0910 -0.1559 0.0240 -0.0228 10 Li :fxzz -0.2296 -0.2424 -0.1208 0.1877 11 Li :fxxx -0.2906 0.4274 0.0745 0.0309 12 Li :fxyy -0.2906 0.4274 0.0745 0.0309 13 Li :fxzz 0.8100 0.7135 -0.5506 0.1183 14 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492 15 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492 16 Li :g500 -0.4665 -0.0687 -0.2436 -1.0577 17 F :px -0.2746 -0.0731 -0.3838 0.1938 18 F :px -0.1372 -0.0411 0.9091 -0.3438 19 F :px 0.5696 0.1615 -4.1231 1.5415 20 F :px -0.9572 -0.3173 3.2289 -1.0841 23 F :dxz -0.0296 -0.0094 -0.0694 0.0093 24 F :fxxx -0.0012 -0.0000 0.0178 -0.0060 25 F :fxyy -0.0012 -0.0000 0.0178 -0.0060 26 F :fxzz -0.0029 -0.0013 0.0159 -0.0054 27 F :fxxx -0.0576 -0.0163 0.4181 -0.1529 28 F :fxyy -0.0576 -0.0163 0.4181 -0.1529 29 F :fxzz -0.0495 -0.0122 0.4262 -0.1596 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0183 -0.0165 0.0662 -0.0276 -0.1074 -0.0307 0.0000 2 Li :py -0.0414 -0.1654 -0.2968 0.0768 -1.6577 -0.1800 -0.0000 3 Li :py -0.0360 0.4791 2.0720 -0.7583 2.7339 0.1872 0.0000 4 Li :py 0.0036 -1.2317 -1.3060 0.2938 -0.9529 -0.0520 0.0000 5 Li :dyz -0.0202 0.1183 -0.1711 -0.8344 -0.2417 1.4336 0.0000 6 Li :dyz 0.0305 -0.5136 0.7213 3.7616 1.2222 -6.6000 -0.0000 7 Li :dyz -0.0403 0.2715 -0.5077 -1.7940 -0.3025 1.4850 0.0000 8 Li :fxxy 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 0.2421 9 Li :fyyy 0.0008 0.0091 0.0293 -0.0018 0.0757 0.0408 -0.0807 10 Li :fyzz -0.0048 0.0096 0.0261 -0.0530 0.0761 -0.1337 0.0000 11 Li :fxxy 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 -0.7866 12 Li :fyyy 0.0020 -0.0232 -0.0645 0.0000 -0.1931 -0.1391 0.2622 13 Li :fyzz -0.0053 -0.0201 -0.0586 0.1252 -0.1905 0.5624 0.0000 14 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 0.0222 15 Li :g500 -0.0024 0.0400 -0.0559 -0.2857 -0.0860 0.5001 -0.0074 16 Li :g500 -0.0050 0.0407 -0.0562 -0.2900 -0.0871 0.5043 0.0000 17 F :py -0.9219 0.0578 -0.0790 0.1862 0.0733 0.0270 -0.0000 18 F :py 0.0050 -0.0016 -0.0004 0.0507 0.0007 -0.0137 0.0000 19 F :py 0.0160 0.0080 0.0034 -0.2525 -0.0001 0.0497 -0.0000 20 F :py -0.0624 0.0050 -0.0137 0.1656 0.0345 -0.1598 0.0000 23 F :dyz 0.0082 0.0028 -0.0027 -0.0195 0.0084 0.0181 -0.0000 27 F :fxxy -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 0.0000 28 F :fyyy -0.0021 -0.0009 -0.0003 0.0268 0.0004 -0.0062 -0.0000 29 F :fyzz -0.0034 -0.0011 -0.0007 0.0293 -0.0017 -0.0003 0.0000 Orbital 8 9 10 11 1 Li :py 0.1092 -0.3246 0.0057 -0.0543 2 Li :py 0.3825 0.2983 -0.5477 -0.0387 3 Li :py 0.4232 -2.3430 -0.1395 -0.0298 4 Li :py -0.1224 0.6342 0.0396 0.0019 5 Li :dyz -1.3480 -0.1581 -0.5453 -3.0515 6 Li :dyz 6.2323 1.0822 1.4077 11.5373 7 Li :dyz -0.8321 -0.1403 -0.7658 -1.2600 8 Li :fxxy 0.0910 -0.1559 0.0240 -0.0228 9 Li :fyyy 0.0910 -0.1559 0.0240 -0.0228 10 Li :fyzz -0.2296 -0.2424 -0.1208 0.1877 11 Li :fxxy -0.2906 0.4274 0.0745 0.0309 12 Li :fyyy -0.2906 0.4274 0.0745 0.0309 13 Li :fyzz 0.8100 0.7135 -0.5506 0.1183 14 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492 15 Li :g500 -0.4560 -0.0636 -0.1848 -1.0492 16 Li :g500 -0.4665 -0.0687 -0.2436 -1.0577 17 F :py -0.2746 -0.0731 -0.3838 0.1938 18 F :py -0.1372 -0.0411 0.9091 -0.3438 19 F :py 0.5696 0.1615 -4.1231 1.5415 20 F :py -0.9572 -0.3173 3.2289 -1.0841 23 F :dyz -0.0296 -0.0094 -0.0694 0.0093 24 F :fxxy -0.0012 -0.0000 0.0178 -0.0060 25 F :fyyy -0.0012 -0.0000 0.0178 -0.0060 26 F :fyzz -0.0029 -0.0013 0.0159 -0.0054 27 F :fxxy -0.0576 -0.0163 0.4181 -0.1529 28 F :fyyy -0.0576 -0.0163 0.4181 -0.1529 29 F :fyzz -0.0495 -0.0122 0.4262 -0.1596 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.7895 1.6857 0.7730 3.1007 0.0839 -0.0000 0.2614 2 Li :dxy -3.5388 -7.8130 -3.6622 -11.5316 -0.3232 0.0000 -0.9584 3 Li :dxy 1.7895 1.6813 0.7134 1.4521 0.0369 -0.0000 0.1013 4 Li :fxyz 0.0318 -0.1486 0.3624 -0.1549 0.2951 -0.0000 1.5424 5 Li :fxyz -0.0987 0.5758 -1.1415 0.0849 -0.2186 0.0000 -1.0192 6 Li :g500 0.2697 0.5881 0.2683 1.0741 0.1362 -0.2887 0.0784 7 Li :g500 0.2697 0.5881 0.2683 1.0741 0.1362 0.2887 0.0784 8 Li :g500 0.2685 0.5795 0.2986 1.0816 -0.5974 -0.0000 0.1704 10 F :dxy 0.0006 -0.0001 -0.0040 0.0004 -0.0055 -0.0000 0.0121 11 F :dxy 0.0050 -0.0080 0.0012 0.0036 -0.0596 0.0000 0.1207 13 F :fxyz 0.0005 0.0003 0.0053 0.0008 -0.0257 -0.0000 0.0057 Orbital 8 9 10 1 Li :dxy -0.8286 -0.0717 0.1293 2 Li :dxy 9.9281 0.7859 -0.4549 3 Li :dxy -0.9607 -0.0689 0.0424 4 Li :fxyz 0.0299 -0.3292 0.2248 5 Li :fxyz -0.0053 -0.0522 -0.1164 6 Li :g500 -1.0985 -0.0503 0.0326 7 Li :g500 -1.0985 -0.0503 0.0326 8 Li :g500 -1.0723 -0.4533 0.1404 9 F :dxy -0.0010 0.0026 -0.0254 10 F :dxy -0.0084 0.1180 -0.0253 11 F :dxy -0.0783 1.1986 -0.0061 12 F :fxyz 0.0011 -0.0004 -0.0935 13 F :fxyz -0.0067 0.0099 1.0531 14 F :g500 0.0015 -0.0263 -0.0175 15 F :g500 0.0015 -0.0263 -0.0175 16 F :g500 0.0018 -0.0258 -0.0183 Total CPU time used in SIRIUS : 2.63 seconds Total wall time used in SIRIUS : 0.95 seconds Date and time (Linux) : Thu Jan 23 07:32:23 2020 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -107.3572755288610523 Iter. 1: Coupled cluster CC2 energy : -107.3570863416849761 Iter. 2: Coupled cluster CC2 energy : -107.3608586540259040 Iter. 3: Coupled cluster CC2 energy : -107.3623219309934882 Iter. 4: Coupled cluster CC2 energy : -107.3622320422937690 Iter. 5: Coupled cluster CC2 energy : -107.3622063746718283 Iter. 6: Coupled cluster CC2 energy : -107.3622609914241792 Iter. 7: Coupled cluster CC2 energy : -107.3622714014501867 Iter. 8: Coupled cluster CC2 energy : -107.3622677538775889 Iter. 9: Coupled cluster CC2 energy : -107.3622674180108874 Iter. 10: Coupled cluster CC2 energy : -107.3622670399750660 Iter. 11: Coupled cluster CC2 energy : -107.3622668217948473 Iter. 12: Coupled cluster CC2 energy : -107.3622669062687436 Iter. 13: Coupled cluster CC2 energy : -107.3622669255080950 Iter. 14: Coupled cluster CC2 energy : -107.3622668893914920 Iter. 15: Coupled cluster CC2 energy : -107.3622668860033542 CC2 energy converged to within 0.10D-07 is -107.362266886003 Final 2-norm of the CC vector function: 2.55962933D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9824892127 Total MP2 energy: -107.3572755289 Total CC2 energy: -107.3622668860 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2005290727 5.4566736422 2 0.2470740168 6.7232259999 3 0.2508448969 6.8258368671 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.161737813313465 @@ 1 2 -107.115192869187098 @@ 1 3 -107.111421989085315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2605 % Double Excitation Contribution : 8.7395 % ||T1||/||T2|| : 3.2315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.844232 | | 1 1 | 2 4 | 170 | | 0.394764 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.064125 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.079561 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.061133 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.079561 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.061133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.191061 Printed all double excitations greater than 0.059125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4766 % Double Excitation Contribution : 8.5234 % ||T1||/||T2|| : 3.2760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.569919 | | 2 2 | 2 1 | 226 | | -0.321985 | | 3 3 | 1 1 | 256 | | -0.569919 | | 3 3 | 2 1 | 257 | | 0.321985 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.068836 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.068836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.191287 Printed all double excitations greater than 0.058390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3070 % Double Excitation Contribution : 9.6930 % ||T1||/||T2|| : 3.0523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.585848 | | 2 2 | 2 1 | 226 | | -0.302277 | | 3 3 | 1 1 | 256 | | 0.585848 | | 3 3 | 2 1 | 257 | | -0.302277 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.069560 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.069560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.190060 Printed all double excitations greater than 0.062267 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1993205928 5.4237892328 2 0.2436544927 6.6301760142 3 0.2463811590 6.7043723798 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.162946293160601 @@ 1 2 -107.118612393346993 @@ 1 3 -107.115885726997377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6261 % Double Excitation Contribution (+/-): 1.2152 % / 2.1586 % ||T1||/||T2|| : 5.3516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.860014 | | 1 1 | 2 4 | 170 | | 0.409965 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.037252 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.040415 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.037252 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.040415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196597 Printed all double excitations greater than 0.036736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0085 % Double Excitation Contribution (+/-): 1.2119 % / 1.7796 % ||T1||/||T2|| : 5.6946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.571241 | | 2 2 | 2 1 | 226 | | -0.338467 | | 3 3 | 1 1 | 256 | | 0.571241 | | 3 3 | 2 1 | 257 | | -0.338467 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.007012 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.008202 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.009083 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.008073 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.009927 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.011591 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.012108 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009237 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.009835 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.007230 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.014467 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.015135 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.008463 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.008880 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.017602 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.018707 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009521 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010108 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.011131 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011741 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007288 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007603 | | 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | -0.006928 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.012819 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.013890 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007336 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007933 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.014105 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.014988 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008286 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008734 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007173 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | 0.007012 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.008202 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.009083 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.008073 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.009927 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.011591 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.012108 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009237 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009835 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.007230 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.014467 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.015135 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.008463 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.008880 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.017602 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.018707 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009521 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010108 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.011131 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011741 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007288 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007603 | | 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | -0.006928 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.012819 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013890 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007336 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007933 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014105 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.014988 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008286 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008734 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.007173 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010091 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.028240 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.010046 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023243 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.020402 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.009265 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007756 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007389 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013102 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013223 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.010766 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.027017 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022404 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008759 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.027371 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.024521 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.011009 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.008671 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018643 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.020235 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.016103 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.017802 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007024 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.007970 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022404 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008759 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017314 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.015901 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011349 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.008319 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.010592 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011458 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.008124 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009311 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.027371 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.024521 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.015901 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011349 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009771 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011009 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.008671 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.008319 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018643 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020235 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.010592 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011458 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.016103 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.017802 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.008124 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.009311 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007024 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007970 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.010091 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.028240 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.010046 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023243 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.020402 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009265 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007756 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007389 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013102 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013223 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.196986 Printed all double excitations greater than 0.006918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8676 % Double Excitation Contribution (+/-): 0.9520 % / 2.1805 % ||T1||/||T2|| : 5.5609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | -0.582098 | | 2 2 | 2 1 | 226 | | 0.332727 | | 3 3 | 1 1 | 256 | | 0.582098 | | 3 3 | 2 1 | 257 | | -0.332727 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | -0.007247 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.008362 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.009320 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.008251 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.007846 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.008879 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.011575 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.012658 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.009375 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.010136 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.007458 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.014597 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.015666 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.008137 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.009004 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.017908 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.019240 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.009292 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.010093 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.011309 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.012052 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.007121 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007602 | | 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | 0.007099 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.013083 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.014227 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007213 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007868 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.014406 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.015328 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008165 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008640 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.007313 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | 0.007247 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.008362 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.009320 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.008251 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007846 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.008879 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.011575 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.012658 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009375 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010136 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.007458 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.014597 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.015666 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.008137 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.009004 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.017908 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.019240 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009292 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010093 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.011309 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.012052 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007121 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007602 | | 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | -0.007099 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.013083 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.014227 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007213 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007868 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014406 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.015328 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008165 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008640 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.007313 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.010641 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.029335 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.010413 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023865 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.020877 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.009474 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007912 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.007542 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.013300 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013188 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.010640 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.030116 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.008617 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.024786 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.023791 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.030245 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.008367 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012178 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.019474 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020525 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.016974 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.017752 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007530 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.007822 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.008617 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.024786 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.018909 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.010782 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.017027 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.009052 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.010816 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011248 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.008522 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.008674 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.023791 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.030245 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.010782 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.017027 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.010025 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.008367 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.012178 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009052 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.019474 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020525 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.010816 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011248 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.016974 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.017752 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.008522 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008674 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007530 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007822 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.010641 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.029335 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.010413 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023865 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.020877 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009474 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007912 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007542 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013300 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013188 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.007079 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1846699772 5.0251257004 2 0.2634766466 7.1695642600 3 0.2664149420 7.2495193464 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.177596908848315 @@ 2 2 -107.098790239440305 @@ 2 3 -107.095851943990127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0360 % Double Excitation Contribution : 8.9640 % ||T1||/||T2|| : 3.1868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.841974 | | 1 2 | 2 1 | 126 | | 0.392207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.061287 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.092220 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.068868 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.079807 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.060549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.190826 Printed all double excitations greater than 0.059880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4288 % Double Excitation Contribution : 8.5712 % ||T1||/||T2|| : 3.2660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.799883 | | 2 1 | 2 4 | 95 | | -0.464390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.061526 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.076458 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.078110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.191237 Printed all double excitations greater than 0.058553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3756 % Double Excitation Contribution : 8.6244 % ||T1||/||T2|| : 3.2550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.195816 | | 1 2 | 2 1 | 126 | | -0.235236 | | 1 2 | 3 1 | 127 | | 0.812507 | | 1 2 | 4 1 | 128 | | 0.294249 | | 1 2 | 7 1 | 131 | | 0.248011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.091178 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.065510 | | 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | 0.060284 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.077814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.191181 Printed all double excitations greater than 0.058735 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1843248758 5.0157350142 2 0.2627431877 7.1496058281 3 0.2643656284 7.1937546875 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.177942010226403 @@ 2 2 -107.099523698339254 @@ 2 3 -107.097901257560906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6649 % Double Excitation Contribution (+/-): 1.0756 % / 2.2594 % ||T1||/||T2|| : 5.3837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.862501 | | 1 2 | 2 1 | 126 | | 0.406304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.046234 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.037413 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.040826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7680 % Double Excitation Contribution (+/-): 1.0842 % / 2.1478 % ||T1||/||T2|| : 5.4718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.793076 | | 2 1 | 2 4 | 95 | | -0.468709 | | 2 1 | 3 4 | 96 | | 0.198649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037830 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.037979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7709 % Double Excitation Contribution (+/-): 1.0514 % / 2.1778 % ||T1||/||T2|| : 5.4743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.212109 | | 1 2 | 2 1 | 126 | | -0.235437 | | 1 2 | 3 1 | 127 | | 0.796417 | | 1 2 | 4 1 | 128 | | 0.306035 | | 1 2 | 7 1 | 131 | | 0.270973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.042441 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.037980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035940 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1846699772 5.0251257004 2 0.2634766466 7.1695642600 3 0.2664149420 7.2495193464 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.177596908848301 @@ 3 2 -107.098790239440305 @@ 3 3 -107.095851943990127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0360 % Double Excitation Contribution : 8.9640 % ||T1||/||T2|| : 3.1868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.841974 | | 1 3 | 2 1 | 142 | | 0.392207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.079807 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.060549 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.061287 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.092220 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.068868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.190826 Printed all double excitations greater than 0.059880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4288 % Double Excitation Contribution : 8.5712 % ||T1||/||T2|| : 3.2660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.799883 | | 3 1 | 2 4 | 95 | | -0.464390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.061526 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078110 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.076458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.191237 Printed all double excitations greater than 0.058553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3756 % Double Excitation Contribution : 8.6244 % ||T1||/||T2|| : 3.2550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.195816 | | 1 3 | 2 1 | 142 | | -0.235236 | | 1 3 | 3 1 | 143 | | 0.812507 | | 1 3 | 4 1 | 144 | | 0.294249 | | 1 3 | 7 1 | 147 | | 0.248011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.077814 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.091178 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.065510 | | 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | 0.060284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.191181 Printed all double excitations greater than 0.058735 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1843248758 5.0157350142 2 0.2627431877 7.1496058281 3 0.2643656284 7.1937546875 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.177942010226388 @@ 3 2 -107.099523698339254 @@ 3 3 -107.097901257560892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6649 % Double Excitation Contribution (+/-): 1.0756 % / 2.2594 % ||T1||/||T2|| : 5.3837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.862501 | | 1 3 | 2 1 | 142 | | 0.406304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.040826 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.046234 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.037413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7680 % Double Excitation Contribution (+/-): 1.0842 % / 2.1478 % ||T1||/||T2|| : 5.4718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.793076 | | 3 1 | 2 4 | 95 | | -0.468709 | | 3 1 | 3 4 | 96 | | 0.198649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037979 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7709 % Double Excitation Contribution (+/-): 1.0514 % / 2.1778 % ||T1||/||T2|| : 5.4743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.212109 | | 1 3 | 2 1 | 142 | | -0.235437 | | 1 3 | 3 1 | 143 | | 0.796417 | | 1 3 | 4 1 | 144 | | 0.306035 | | 1 3 | 7 1 | 147 | | 0.270973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.037980 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.042441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035940 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2470741892 6.7232306918 2 0.2482972560 6.7565120315 3 0.3137746637 8.5382429304 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.115192696762463 @@ 4 2 -107.113969629997214 @@ 4 3 -107.048492222261842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1325 % Double Excitation Contribution : 8.8675 % ||T1||/||T2|| : 3.2058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.568849 | | 2 3 | 2 1 | 97 | | -0.321384 | | 3 2 | 1 1 | 65 | | 0.568844 | | 3 2 | 2 1 | 66 | | -0.321381 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.063061 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.063061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.190927 Printed all double excitations greater than 0.059557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3947 % Double Excitation Contribution : 8.6053 % ||T1||/||T2|| : 3.2589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.571948 | | 2 3 | 2 1 | 97 | | 0.319080 | | 3 2 | 1 1 | 65 | | 0.572134 | | 3 2 | 2 1 | 66 | | -0.319184 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.062692 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.062671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.191201 Printed all double excitations greater than 0.058670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7971 % Double Excitation Contribution : 9.2029 % ||T1||/||T2|| : 3.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.342395 | | 2 3 | 2 1 | 97 | | 0.552625 | | 3 2 | 1 1 | 65 | | 0.342560 | | 3 2 | 2 1 | 66 | | 0.552896 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024054 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.021813 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.041825 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.012831 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.029240 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.027266 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021411 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.018504 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.036860 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.025618 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024185 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.013798 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.029541 | | 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | 0.014045 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.031076 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.039809 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.060634 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024717 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.045095 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.038833 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018003 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014685 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.014050 | | 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.012385 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.012841 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012619 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.018642 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.024826 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.013087 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.017602 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018579 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021406 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.018493 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.036838 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.025609 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024174 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.016918 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.024153 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.019467 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.013783 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.030181 | | 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | -0.013125 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.036660 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.023740 | | 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | 0.012929 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.027517 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.029525 | | 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | 0.014038 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017994 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014678 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.014043 | | 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.012379 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.015676 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012627 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.018650 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.024835 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.013091 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.017610 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018589 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.017732 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | -0.015767 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.027590 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.035974 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.053591 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022315 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039905 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.033947 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015679 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.013163 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.012503 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024049 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.021800 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.041799 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.012824 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.029230 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.027253 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.027580 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.035958 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.053564 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022304 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039885 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.033929 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.016924 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.024165 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.019477 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013790 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.030197 | | 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | -0.013132 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.036679 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.023752 | | 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | 0.012935 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.027531 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.014282 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.012354 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.015667 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.013791 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.017723 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | -0.015759 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015671 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.013156 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.012497 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.031062 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.039793 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.060603 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024704 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.045073 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.038813 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.012838 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.014278 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.012351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.190575 Printed all double excitations greater than 0.012135 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2463793507 6.7043231742 2 0.2481068879 6.7513318530 3 0.3136623869 8.5351877231 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.115887535268527 @@ 4 2 -107.114159998057957 @@ 4 3 -107.048604499067537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8675 % Double Excitation Contribution (+/-): 0.9520 % / 2.1805 % ||T1||/||T2|| : 5.5609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.582065 | | 2 3 | 2 1 | 97 | | -0.332773 | | 3 2 | 1 1 | 65 | | 0.582091 | | 3 2 | 2 1 | 66 | | -0.332788 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.007246 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.008361 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009319 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.008249 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015963 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018745 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031620 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012015 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.023586 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.020603 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009293 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007663 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007436 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014150 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008613 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016677 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023791 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027957 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008369 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010577 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019476 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020810 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.016975 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.018028 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007529 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008003 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008168 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008642 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007489 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009851 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016083 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.007237 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012927 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010386 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009374 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010134 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007458 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.014598 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.015666 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.017909 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.019241 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.011309 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012052 | | 4 1 1 1 | 11 50 1 4 | 11 218 | (-) 65769 | -0.007099 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.013083 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014227 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014405 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.015326 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007311 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014150 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016676 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027956 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010576 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020809 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018027 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008003 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.008138 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.009006 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009294 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010095 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007122 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007603 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007214 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007869 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008167 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008642 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007846 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008879 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.011574 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.012657 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009374 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010135 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007458 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014598 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.015667 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017910 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019242 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.011310 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012053 | | 3 1 2 1 | 27 35 1 3 | 91 147 | (-) 56903 | -0.007100 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.013084 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.014228 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014405 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015327 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009062 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010787 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.014253 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.010818 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011516 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008526 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008934 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | 0.007246 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.008361 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009318 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.008249 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015963 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018744 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031618 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.012014 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023584 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.020602 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009292 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008613 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009062 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.014253 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011515 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008934 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007312 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.008139 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.009007 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009295 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010096 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007122 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007604 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007215 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007870 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.007846 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008879 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.011574 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.012656 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007663 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007436 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007489 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009851 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.016082 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.007236 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012926 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.010385 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023790 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010786 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008368 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019475 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010817 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.016974 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.008525 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.007080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7367 % Double Excitation Contribution (+/-): 0.9801 % / 2.2832 % ||T1||/||T2|| : 5.4446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.588287 | | 2 3 | 2 1 | 97 | | 0.328199 | | 3 2 | 1 1 | 65 | | 0.588378 | | 3 2 | 2 1 | 66 | | -0.328246 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.007340 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.008465 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009436 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.008352 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.018343 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020113 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.032496 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012424 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.023965 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.020889 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009425 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007761 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007533 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014668 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008984 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017202 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.024599 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028515 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008644 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010778 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.020022 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020995 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.017286 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.018210 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007668 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008075 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008079 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008547 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009847 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011022 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016419 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.007468 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012876 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010284 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009509 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.010272 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007570 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.014799 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.015871 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.018153 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019496 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.011448 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012199 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.013252 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.014410 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014584 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.015519 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007402 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.014667 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017200 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.028510 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.010776 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020991 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.018207 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008074 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008077 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008922 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009206 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009987 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007529 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007785 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008078 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008546 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007967 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009007 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.011748 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.012833 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009510 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010274 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007571 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014802 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.015874 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.018156 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019500 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.011450 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012201 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.013254 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.014412 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014586 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015521 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009474 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011024 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.014301 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011046 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011302 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008473 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008771 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.007339 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.008464 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.009435 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.008351 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.018342 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020111 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.032491 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012422 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023961 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.020886 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009424 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008983 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009473 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014299 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011301 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008769 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007402 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.008077 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.008922 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009206 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009988 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007530 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007786 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.007967 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.009007 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.011747 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.012832 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007760 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007532 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009845 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011020 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016416 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007467 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012875 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010282 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.024595 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011023 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008641 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.020019 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011045 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.017283 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008472 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.196710 Printed all double excitations greater than 0.007226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4486 % Double Excitation Contribution (+/-): 1.1529 % / 2.3985 % ||T1||/||T2|| : 5.2113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.358058 | | 2 3 | 2 1 | 97 | | 0.565739 | | 3 2 | 1 1 | 65 | | 0.357807 | | 3 2 | 2 1 | 66 | | 0.565340 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011085 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.013767 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.022015 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.015318 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014226 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009707 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023785 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012044 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.018737 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019422 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008582 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012460 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.013425 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011692 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012618 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.014179 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.015086 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.017380 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017587 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.030713 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011700 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.022984 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.019849 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009158 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.009369 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.009775 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012143 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.012991 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008478 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009217 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009088 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009730 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009712 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012053 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.019436 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.013435 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012628 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.007711 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.008632 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.011254 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.012336 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.008820 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.009947 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.014116 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.015418 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.017370 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.018739 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.011317 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.012131 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.012872 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.014067 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.014190 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.015098 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009164 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007544 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007861 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.008212 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.009363 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009769 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012135 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012982 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008471 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009210 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009081 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009722 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | -0.008104 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.009056 | | 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | 0.008052 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.015597 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015624 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.024010 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.027112 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010472 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.018769 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020332 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.016157 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.017348 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007969 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011091 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.013776 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.022031 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.015329 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014238 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023805 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.015609 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015639 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.027133 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010479 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020343 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.017360 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.007706 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.008625 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.011245 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.012326 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.008814 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.009939 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.014108 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.015410 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.017361 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.018730 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.011311 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.012124 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.012864 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.014058 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.007867 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.008218 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | -0.008112 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.009065 | | 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | 0.008060 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007975 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.017393 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017604 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.030736 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011708 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.022996 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.019862 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.018750 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.024028 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008588 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012468 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.018781 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011701 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.016169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196416 Printed all double excitations greater than 0.007538 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -107.3622668860033542 Iter. 1: Coupled cluster CCSD energy : -107.3498108880176716 Iter. 2: Coupled cluster CCSD energy : -107.3539497641432803 Iter. 3: Coupled cluster CCSD energy : -107.3564630600187400 Iter. 4: Coupled cluster CCSD energy : -107.3562303283188442 Iter. 5: Coupled cluster CCSD energy : -107.3561099996232571 Iter. 6: Coupled cluster CCSD energy : -107.3560829941923913 Iter. 7: Coupled cluster CCSD energy : -107.3560719911140779 Iter. 8: Coupled cluster CCSD energy : -107.3560658019218295 Iter. 9: Coupled cluster CCSD energy : -107.3560667147758920 Iter. 10: Coupled cluster CCSD energy : -107.3560667652200635 Iter. 11: Coupled cluster CCSD energy : -107.3560669473832831 Iter. 12: Coupled cluster CCSD energy : -107.3560670047643555 Iter. 13: Coupled cluster CCSD energy : -107.3560669676513726 Iter. 14: Coupled cluster CCSD energy : -107.3560669315347411 Iter. 15: Coupled cluster CCSD energy : -107.3560669242457806 CCSD energy converged to within 0.10D-07 is -107.356066924246 Final 2-norm of the CC vector function: 1.95142380D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9824892127 Total RSTAR energy: -107.3622668860 Total CCSD energy: -107.3560669242 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2421937322 6.5904267014 2 0.2834102673 7.7119856722 3 0.2977001979 8.1008344655 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.113873191999588 @@ 1 2 -107.072656656957548 @@ 1 3 -107.058366726306446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1359 % Double Excitation Contribution : 4.8641 % ||T1||/||T2|| : 4.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.836578 | | 1 1 | 2 4 | 170 | | 0.426433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.048825 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.046768 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.045584 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.045584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.195075 Printed all double excitations greater than 0.044109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0647 % Double Excitation Contribution : 4.9353 % ||T1||/||T2|| : 4.3889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.543716 | | 2 2 | 2 1 | 226 | | -0.358872 | | 3 3 | 1 1 | 256 | | -0.543716 | | 3 3 | 2 1 | 257 | | 0.358872 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.010877 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.008952 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.014528 | | 2 1 2 1 | 2 13 1 3 | 226 125 | 25550 | 0.009411 | | 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | -0.013005 | | 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.013170 | | 2 1 2 1 | 2 4 1 4 | 226 172 | 25597 | -0.009157 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011001 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.018865 | | 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.013411 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.024646 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.015977 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.016505 | | 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | -0.012622 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.009708 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.019878 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.013209 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.022633 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.015489 | | 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | 0.011484 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.010877 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.008952 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.014528 | | 3 1 3 1 | 2 13 1 3 | 257 125 | 33021 | -0.009411 | | 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.013005 | | 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | -0.013170 | | 3 1 3 1 | 2 4 1 4 | 257 172 | 33068 | 0.009157 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011001 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.018865 | | 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.013411 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.024646 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | -0.015977 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.016505 | | 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | 0.012622 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.009708 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.019878 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.013209 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.022633 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.015489 | | 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | -0.011484 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.016614 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.031664 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.043729 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.018806 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.037507 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.033749 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.016275 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.011295 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.014354 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013601 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.011792 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.014180 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.031927 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.016010 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.026045 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.020883 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.011503 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | -0.010176 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.013058 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.012600 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.015395 | | 2 2 2 2 | 9 3 1 1 | 233 227 | 27255 | 0.011041 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.009400 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.025933 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.009463 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.027048 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.025508 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.011747 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.010714 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.010223 | | 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.009428 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.014245 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.017526 | | 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.015286 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.025933 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.014245 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.009463 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.027048 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.017526 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.025508 | | 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | 0.015286 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.011747 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.010714 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.010223 | | 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | -0.009428 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.016614 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.031664 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.043729 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.018806 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.037507 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.033749 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.016275 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.011295 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.014354 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013601 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.011792 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.014180 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.031927 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.016010 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.026045 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.020883 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.011503 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | 0.010176 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.013058 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.012600 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.015395 | | 3 3 3 3 | 9 3 1 1 | 264 258 | 34974 | -0.011041 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.009400 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011012 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011061 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.011061 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | -0.011012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.195002 Printed all double excitations greater than 0.008886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9329 % Double Excitation Contribution : 5.0671 % ||T1||/||T2|| : 4.3284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.589261 | | 2 2 | 2 1 | 226 | | -0.321223 | | 3 3 | 1 1 | 256 | | 0.589261 | | 3 3 | 2 1 | 257 | | -0.321223 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.011587 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009621 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.015504 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.009452 | | 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | -0.013961 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.009842 | | 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.012966 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011241 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.019167 | | 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.010486 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.025722 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.013023 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.017023 | | 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | -0.010346 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.010606 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.021042 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.011152 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.023991 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.013182 | | 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | 0.012339 | | 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | 0.009340 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.011587 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009621 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.015504 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.009452 | | 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | -0.013961 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.009842 | | 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.012966 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.011241 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.019167 | | 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | -0.010486 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.025722 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.013023 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.017023 | | 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | -0.010346 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.010606 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.021042 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.011152 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.023991 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.013182 | | 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.012339 | | 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | 0.009340 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.017850 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.031859 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.043986 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.018718 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.038896 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.036041 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.017136 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.012030 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.015228 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.014831 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.012808 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.012528 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.025688 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.013192 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.021477 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.017924 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.009752 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.028944 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.025568 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.034661 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.014658 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.029794 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.027493 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.012681 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.011315 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.011134 | | 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.010102 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.025568 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.020054 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.019748 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.010480 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.016209 | | 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.013213 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.034661 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.019748 | | 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.009794 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.014658 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.010480 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.029794 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.016209 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.027493 | | 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.013213 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.012681 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.011315 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.011134 | | 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | 0.010102 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.017850 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.031859 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.043986 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.018718 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.038896 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.036041 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.017136 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.012030 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015228 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.014831 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.012808 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.012528 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.025688 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.013192 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.021477 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.017924 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.009752 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011883 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011883 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011883 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.011883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.009004 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2383360643 6.4854542176 2 0.2759686322 7.5094884810 3 0.2807477957 7.6395361346 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.117730859914801 @@ 1 2 -107.080098292033071 @@ 1 3 -107.075319128556956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3464 % Double Excitation Contribution (+/-): 0.4779 % / 1.1757 % ||T1||/||T2|| : 7.7119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.830810 | | 1 1 | 2 4 | 170 | | 0.438165 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | 0.005606 | | 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.007095 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006145 | | 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | 0.006722 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.005666 | | 1 1 1 1 | 31 1 4 3 | 199 113 | (-) 19814 | -0.005646 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.008255 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.006610 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011477 | | 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | 0.005994 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.005556 | | 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.009984 | | 1 1 1 1 | 2 23 4 3 | 170 135 | (-) 14500 | 0.005268 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.007640 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.010966 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.008836 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.007602 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.017816 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008016 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.023499 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.016674 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008529 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019102 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023189 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.012375 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.006141 | | 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | 0.005977 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.005470 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | 0.009476 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.012135 | | 1 1 1 1 | 14 2 4 4 | 182 170 | (-) 16641 | 0.009279 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.010035 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.012415 | | 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | 0.006670 | | 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | 0.005470 | | 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | 0.006299 | | 2 1 2 1 | 23 1 1 3 | 247 113 | (-) 30494 | -0.005187 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008927 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010048 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011121 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.012714 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.019559 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.022756 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.008459 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.009714 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.018123 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.021819 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.005167 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.015483 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.018904 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.007732 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.008945 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.005261 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.006002 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007131 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008804 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005955 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006614 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.006308 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.008459 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.005198 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.005710 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.006745 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.009937 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.011816 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.005404 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.009571 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.011627 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.007681 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.009549 | | 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | 0.006299 | | 3 1 3 1 | 23 1 1 3 | 278 113 | (-) 38616 | -0.005187 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008927 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010048 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011121 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.012714 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.019559 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.022756 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.008459 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.009714 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.018123 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.021819 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.005167 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.015483 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.018904 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.007732 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.008945 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.005261 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.006002 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007131 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008804 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005955 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006614 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.006308 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.008459 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.005198 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.005710 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.006745 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.009937 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.011816 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.005404 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.009571 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.011627 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.007681 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.009549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.005144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4862 % Double Excitation Contribution (+/-): 0.5280 % / 0.9858 % ||T1||/||T2|| : 8.0658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.525144 | | 2 2 | 2 1 | 226 | | -0.369031 | | 2 2 | 3 1 | 227 | | 0.224462 | | 3 3 | 1 1 | 256 | | 0.525144 | | 3 3 | 2 1 | 257 | | -0.369031 | | 3 3 | 3 1 | 258 | | 0.224462 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.005083 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.005286 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006896 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.006233 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.004972 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.005652 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.006293 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.005382 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008096 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.009006 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.006128 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.006753 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.010248 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.011828 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007066 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008148 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.006953 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.007939 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.005816 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006414 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.007998 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009574 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005716 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006769 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009204 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.010917 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006826 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.007944 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.005565 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | 0.005083 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.005286 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006896 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.006233 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.004972 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.005652 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.006293 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005382 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008096 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.009006 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.006128 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.006753 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.010248 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.011828 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.007066 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008148 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.006953 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007939 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.005816 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006414 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007998 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009574 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005716 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006769 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009204 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010917 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006826 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007944 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.005565 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015001 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.005570 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.016515 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.015917 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.007482 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.005343 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.006838 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006528 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.005753 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008592 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.011227 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.010334 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.005333 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005119 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005317 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.006150 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.011400 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.010970 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.014828 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.011967 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.006321 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.011894 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.012785 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.010412 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.012165 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.005603 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005134 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.010970 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.010225 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011387 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006816 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.005865 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.008860 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.008692 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006663 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007721 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.014828 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.011967 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011387 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006816 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010138 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.005865 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.006321 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.005865 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011894 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.012785 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.008860 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.008692 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.005865 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.010412 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.012165 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.006663 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007721 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.005603 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005134 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015001 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.005570 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.016515 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.015917 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007482 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005343 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.006838 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006528 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.005753 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008592 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.011227 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010334 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.005333 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005119 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005317 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.006150 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005335 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005335 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005335 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.004922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4110 % Double Excitation Contribution (+/-): 0.3853 % / 1.2037 % ||T1||/||T2|| : 7.8697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | -0.543170 | | 2 2 | 2 1 | 226 | | 0.367918 | | 2 2 | 3 1 | 227 | | -0.203774 | | 3 3 | 1 1 | 256 | | 0.543170 | | 3 3 | 2 1 | 257 | | -0.367918 | | 3 3 | 3 1 | 258 | | 0.203774 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | -0.005429 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.005353 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007259 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.006503 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.005593 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.006639 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.005535 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.008057 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.009490 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.005744 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.006972 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.010369 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.012368 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.006773 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.008276 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.006999 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.008300 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.005571 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.006538 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008154 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009968 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005554 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006827 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009382 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.011354 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006635 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008005 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.005761 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | 0.005429 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.005353 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007259 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.006503 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.005593 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.006639 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005535 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008057 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.009490 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.005744 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.006972 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.010369 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.012368 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006773 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008276 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.006999 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.008300 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.005571 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006538 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008154 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009968 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005554 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006827 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009382 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.011354 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006635 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008005 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.005761 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.015938 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.005891 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.017284 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.016570 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.007788 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005551 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007100 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006777 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | -0.005948 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.008940 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.011413 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.010401 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.005377 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005144 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005045 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | -0.005706 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.013515 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.012910 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.011024 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.017586 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.007534 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.011345 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.014594 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.010516 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.012970 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.006108 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005397 | | 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | 0.005115 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.012910 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.011767 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.006127 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.013073 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.006693 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.007584 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.010428 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.006305 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.008096 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.011024 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.017586 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.006127 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.013073 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.011015 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.005199 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006404 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.007534 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.006693 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.005199 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011345 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.014594 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.007584 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.010428 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006404 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.010516 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.012970 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.006305 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008096 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.006108 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005397 | | 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.005115 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015938 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.005891 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.017284 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016570 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007788 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005551 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007100 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006777 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.005948 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008940 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.011413 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010401 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.005377 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005144 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005045 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.005706 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.005526 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005472 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005472 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.005042 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2246951310 6.1142655393 2 0.3012541704 8.1975429755 3 0.3051810264 8.3043981617 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.131371793260556 @@ 2 2 -107.054812753848665 @@ 2 3 -107.050885897893679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9840 % Double Excitation Contribution : 5.0160 % ||T1||/||T2|| : 4.3516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.835719 | | 1 2 | 2 1 | 126 | | 0.422571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.058305 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.055885 | | 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.050354 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.046219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.194920 Printed all double excitations greater than 0.044793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1550 % Double Excitation Contribution : 4.8450 % ||T1||/||T2|| : 4.4317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.758685 | | 2 1 | 2 4 | 95 | | -0.517538 | | 2 1 | 3 4 | 96 | | 0.255787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 36 4 2 | 94 92 | 17930 | -0.010204 | | 2 1 1 1 | 2 36 4 2 | 95 92 | 17931 | -0.010241 | | 2 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.015297 | | 2 1 1 1 | 31 25 2 3 | 62 137 | 26718 | -0.011900 | | 2 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.021072 | | 2 1 1 1 | 6 25 3 3 | 68 137 | 26724 | -0.009595 | | 2 1 1 1 | 15 25 3 3 | 77 137 | 26733 | -0.018030 | | 2 1 1 1 | 23 25 3 3 | 85 137 | 26741 | -0.013943 | | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.013565 | | 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.010587 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.022625 | | 2 1 1 1 | 23 25 4 3 | 116 137 | 26772 | 0.019347 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.013319 | | 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | 0.032814 | | 2 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.015037 | | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.043940 | | 2 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.028737 | | 2 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.018604 | | 2 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.022828 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.041749 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.016501 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.039129 | | 2 1 1 1 | 9 26 1 3 | 9 138 | 26861 | 0.010107 | | 2 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.035379 | | 2 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.015629 | | 2 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.010529 | | 2 1 1 1 | 16 26 1 3 | 16 138 | 26868 | 0.015227 | | 2 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.012364 | | 2 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.015011 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.010428 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.016839 | | 2 1 1 1 | 10 27 1 3 | 10 139 | 27058 | -0.013867 | | 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.024329 | | 2 1 1 1 | 13 27 1 3 | 13 139 | 27061 | 0.011910 | | 2 1 1 1 | 15 27 1 3 | 15 139 | 27063 | 0.029983 | | 2 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.022236 | | 2 1 1 1 | 19 27 1 3 | 19 139 | 27067 | -0.009206 | | 2 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.023931 | | 2 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029182 | | 2 1 1 1 | 1 27 2 3 | 32 139 | 27080 | -0.015490 | | 2 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.015777 | | 2 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.018645 | | 2 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.029536 | | 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | 0.013852 | | 2 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.028123 | | 2 1 1 1 | 7 27 3 3 | 69 139 | 27117 | -0.022278 | | 2 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.011692 | | 2 1 1 1 | 13 27 3 3 | 75 139 | 27123 | -0.011548 | | 2 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.010448 | | 2 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.012670 | | 2 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.016198 | | 2 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.027886 | | 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | 0.012653 | | 2 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.027054 | | 2 1 1 1 | 7 27 4 3 | 100 139 | 27148 | -0.022072 | | 2 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.011260 | | 2 1 1 1 | 13 27 4 3 | 106 139 | 27154 | -0.011148 | | 2 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.010314 | | 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.011117 | | 2 1 1 1 | 12 28 4 3 | 105 140 | 27349 | -0.014542 | | 2 1 1 1 | 15 28 4 3 | 108 140 | 27352 | 0.009344 | | 2 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.010764 | | 2 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.013080 | | 2 1 1 1 | 2 30 1 3 | 2 142 | 27638 | 0.010275 | | 2 1 1 1 | 6 30 1 3 | 6 142 | 27642 | -0.010905 | | 2 1 1 1 | 16 30 2 3 | 47 142 | 27683 | -0.009378 | | 2 1 1 1 | 20 30 2 3 | 51 142 | 27687 | 0.009822 | | 2 1 1 1 | 20 30 3 3 | 82 142 | 27718 | 0.009152 | | 1 1 2 1 | 11 36 1 2 | 135 92 | 17971 | 0.008912 | | 1 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.011356 | | 1 1 2 1 | 14 36 1 2 | 138 92 | 17974 | 0.008943 | | 1 1 2 1 | 19 36 1 2 | 143 92 | 17979 | -0.009486 | | 1 1 2 1 | 42 36 1 2 | 166 92 | 18002 | 0.008905 | | 1 1 2 1 | 44 36 1 2 | 168 92 | 18004 | 0.011335 | | 1 1 2 1 | 45 36 1 2 | 169 92 | 18005 | 0.008930 | | 1 1 2 1 | 50 36 1 2 | 174 92 | 18010 | -0.009468 | | 1 1 2 1 | 1 25 1 3 | 125 137 | 26781 | 0.016997 | | 1 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.034684 | | 1 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.041462 | | 1 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.008813 | | 1 1 2 1 | 14 25 1 3 | 138 137 | 26794 | 0.021910 | | 1 1 2 1 | 16 25 1 3 | 140 137 | 26796 | 0.011506 | | 1 1 2 1 | 19 25 1 3 | 143 137 | 26799 | 0.010577 | | 1 1 2 1 | 43 25 1 3 | 167 137 | 26823 | -0.021142 | | 1 1 2 1 | 44 25 1 3 | 168 137 | 26824 | 0.024807 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.043239 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | -0.017377 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.040036 | | 1 1 2 1 | 50 25 1 3 | 174 137 | 26830 | 0.010286 | | 1 1 2 1 | 51 25 1 3 | 175 137 | 26831 | 0.035699 | | 1 1 2 1 | 52 25 1 3 | 176 137 | 26832 | -0.015929 | | 1 1 2 1 | 55 25 1 3 | 179 137 | 26835 | -0.010674 | | 1 1 2 1 | 27 26 1 3 | 151 138 | 27003 | 0.010258 | | 1 1 2 1 | 33 26 1 3 | 157 138 | 27009 | 0.014157 | | 1 1 2 1 | 43 26 1 3 | 167 138 | 27019 | 0.012224 | | 1 1 2 1 | 51 26 1 3 | 175 138 | 27027 | 0.009317 | | 1 1 2 1 | 27 28 1 3 | 151 140 | 27395 | -0.011811 | | 1 1 2 1 | 28 28 1 3 | 152 140 | 27396 | 0.011519 | | 1 1 2 1 | 29 28 1 3 | 153 140 | 27397 | -0.016140 | | 1 1 2 1 | 33 28 1 3 | 157 140 | 27401 | 0.014221 | | 1 1 2 1 | 35 28 1 3 | 159 140 | 27403 | 0.011328 | | 4 1 3 1 | 1 25 1 3 | 181 137 | 26837 | 0.015518 | | 4 1 3 1 | 3 25 1 3 | 183 137 | 26839 | -0.012423 | | 4 1 3 1 | 4 25 1 3 | 184 137 | 26840 | 0.015130 | | 4 1 3 1 | 4 28 1 3 | 184 140 | 27428 | -0.013204 | | 4 1 3 1 | 8 28 1 3 | 188 140 | 27432 | 0.012535 | | 4 1 3 1 | 10 28 1 3 | 190 140 | 27434 | 0.010734 | | 4 1 3 1 | 12 29 1 3 | 192 141 | 27632 | 0.010196 | | 4 1 3 1 | 15 29 1 3 | 195 141 | 27635 | -0.010249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.008805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1170 % Double Excitation Contribution : 4.8830 % ||T1||/||T2|| : 4.4135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.239582 | | 1 2 | 3 1 | 127 | | 0.799513 | | 1 2 | 4 1 | 128 | | 0.315998 | | 1 2 | 7 1 | 131 | | 0.302632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.056483 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.052441 | | 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | 0.051691 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.044275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.195056 Printed all double excitations greater than 0.044195 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2224261959 6.0525246758 2 0.2988043136 8.1308789810 3 0.3013223896 8.1993993152 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.133640728316720 @@ 2 2 -107.057262610645026 @@ 2 3 -107.054744534620056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3241 % Double Excitation Contribution (+/-): 0.4344 % / 1.2415 % ||T1||/||T2|| : 7.6596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.836186 | | 1 2 | 2 1 | 126 | | 0.434612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.028512 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.027674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3924 % Double Excitation Contribution (+/-): 0.4232 % / 1.1844 % ||T1||/||T2|| : 7.8234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.734665 | | 2 1 | 2 4 | 95 | | -0.518920 | | 2 1 | 3 4 | 96 | | 0.265490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | -0.005102 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007424 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.005780 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.006350 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010212 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005297 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | -0.005899 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.008737 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006752 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006174 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.010442 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.009146 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.006611 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.015551 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007135 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.021138 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.013826 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007882 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009054 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.009657 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.011112 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.017442 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.020289 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.006966 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.008039 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.015771 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.019010 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.014189 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.017148 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.006534 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.007595 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005112 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.005983 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.007395 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005441 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005993 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005396 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.007272 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.007352 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.006446 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011406 | | 2 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005584 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014689 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.010835 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011903 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014578 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007807 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.005233 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.007575 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.009121 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013767 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.006359 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.010936 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.013743 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | -0.009048 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | 0.011091 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.005726 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.005717 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005204 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.005521 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006412 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.007089 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008194 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011991 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.014092 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.005609 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.006395 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.011351 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.013656 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | -0.008991 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | 0.011129 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.005682 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.005620 | | 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005190 | | 2 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | -0.005163 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007275 | | 2 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005649 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006900 | | 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | 0.005543 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.005934 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.005600 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.005515 | | 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005519 | | 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005506 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008228 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.016785 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020095 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010651 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.005591 | | 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | -0.005142 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008153 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.010579 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.015094 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.020144 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.005141 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.007913 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.015427 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.019107 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.014340 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.017200 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.006464 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.007610 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.005117 | | 1 1 2 1 | 27 26 1 3 | 151 138 | (-) 27003 | -0.005182 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | -0.007118 | | 1 1 2 1 | 43 26 1 3 | 167 138 | (-) 27019 | -0.006145 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.006395 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.006684 | | 1 1 2 1 | 35 28 1 3 | 159 140 | (+) 27403 | 0.005110 | | 1 1 2 1 | 35 28 1 3 | 159 140 | (-) 27403 | -0.005752 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.006042 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.007458 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005538 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005991 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005468 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.007284 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.005702 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007038 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005363 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006650 | | 4 1 3 1 | 10 28 1 3 | 190 140 | (-) 27434 | -0.005669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.005072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3810 % Double Excitation Contribution (+/-): 0.4150 % / 1.2040 % ||T1||/||T2|| : 7.7953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.267989 | | 1 2 | 3 1 | 127 | | 0.763631 | | 1 2 | 4 1 | 128 | | 0.325848 | | 1 2 | 7 1 | 131 | | 0.328631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.025828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025448 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2246951310 6.1142655393 2 0.3012541704 8.1975429755 3 0.3051810264 8.3043981617 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.131371793260570 @@ 3 2 -107.054812753848665 @@ 3 3 -107.050885897893679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9840 % Double Excitation Contribution : 5.0160 % ||T1||/||T2|| : 4.3516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.835719 | | 1 3 | 2 1 | 142 | | 0.422571 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.046219 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.058305 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.055885 | | 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.050354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.194920 Printed all double excitations greater than 0.044793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1550 % Double Excitation Contribution : 4.8450 % ||T1||/||T2|| : 4.4317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.758685 | | 3 1 | 2 4 | 95 | | -0.517538 | | 3 1 | 3 4 | 96 | | 0.255787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 36 4 2 | 94 92 | 17930 | -0.010204 | | 3 1 1 1 | 2 36 4 2 | 95 92 | 17931 | -0.010241 | | 3 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.015297 | | 3 1 1 1 | 31 25 2 3 | 62 137 | 26718 | -0.011900 | | 3 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.021072 | | 3 1 1 1 | 6 25 3 3 | 68 137 | 26724 | -0.009595 | | 3 1 1 1 | 15 25 3 3 | 77 137 | 26733 | -0.018030 | | 3 1 1 1 | 23 25 3 3 | 85 137 | 26741 | -0.013943 | | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.013565 | | 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.010587 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.022625 | | 3 1 1 1 | 23 25 4 3 | 116 137 | 26772 | 0.019347 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.013319 | | 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | 0.032814 | | 3 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.015037 | | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.043940 | | 3 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.028737 | | 3 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.021142 | | 3 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.024807 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.043239 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.017377 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.040036 | | 3 1 1 1 | 9 26 1 3 | 9 138 | 26861 | 0.010286 | | 3 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.035699 | | 3 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.015929 | | 3 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.010674 | | 3 1 1 1 | 16 26 1 3 | 16 138 | 26868 | 0.015518 | | 3 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.012423 | | 3 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.015130 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.010428 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.016839 | | 3 1 1 1 | 10 27 1 3 | 10 139 | 27058 | -0.013867 | | 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.024329 | | 3 1 1 1 | 13 27 1 3 | 13 139 | 27061 | 0.011910 | | 3 1 1 1 | 15 27 1 3 | 15 139 | 27063 | 0.029983 | | 3 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.022236 | | 3 1 1 1 | 19 27 1 3 | 19 139 | 27067 | -0.009206 | | 3 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.023931 | | 3 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029182 | | 3 1 1 1 | 1 27 2 3 | 32 139 | 27080 | -0.015490 | | 3 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.012670 | | 3 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.016198 | | 3 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.027886 | | 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | 0.012653 | | 3 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.027054 | | 3 1 1 1 | 7 27 3 3 | 69 139 | 27117 | -0.022072 | | 3 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.011260 | | 3 1 1 1 | 13 27 3 3 | 75 139 | 27123 | -0.011148 | | 3 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.010314 | | 3 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.015777 | | 3 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.018645 | | 3 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.029536 | | 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | 0.013852 | | 3 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.028123 | | 3 1 1 1 | 7 27 4 3 | 100 139 | 27148 | -0.022278 | | 3 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.011692 | | 3 1 1 1 | 13 27 4 3 | 106 139 | 27154 | -0.011548 | | 3 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.010448 | | 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.011117 | | 3 1 1 1 | 12 28 4 3 | 105 140 | 27349 | -0.014542 | | 3 1 1 1 | 15 28 4 3 | 108 140 | 27352 | 0.009344 | | 3 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.010764 | | 3 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.013080 | | 3 1 1 1 | 2 30 1 3 | 2 142 | 27638 | 0.010275 | | 3 1 1 1 | 6 30 1 3 | 6 142 | 27642 | -0.010905 | | 3 1 1 1 | 20 30 2 3 | 51 142 | 27687 | 0.009152 | | 3 1 1 1 | 16 30 3 3 | 78 142 | 27714 | -0.009378 | | 3 1 1 1 | 20 30 3 3 | 82 142 | 27718 | 0.009822 | | 4 1 2 1 | 11 36 1 2 | 135 92 | 17971 | 0.008905 | | 4 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.011335 | | 4 1 2 1 | 14 36 1 2 | 138 92 | 17974 | 0.008930 | | 4 1 2 1 | 1 25 1 3 | 125 137 | 26781 | 0.016997 | | 4 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.034684 | | 4 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.041462 | | 4 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.008813 | | 4 1 2 1 | 14 25 1 3 | 138 137 | 26794 | 0.021910 | | 4 1 2 1 | 16 25 1 3 | 140 137 | 26796 | 0.011506 | | 1 1 3 1 | 3 36 1 2 | 143 92 | 17979 | -0.009468 | | 1 1 3 1 | 26 36 1 2 | 166 92 | 18002 | 0.008912 | | 1 1 3 1 | 28 36 1 2 | 168 92 | 18004 | 0.011356 | | 1 1 3 1 | 29 36 1 2 | 169 92 | 18005 | 0.008943 | | 1 1 3 1 | 34 36 1 2 | 174 92 | 18010 | -0.009486 | | 1 1 3 1 | 3 25 1 3 | 143 137 | 26799 | 0.010577 | | 1 1 3 1 | 27 25 1 3 | 167 137 | 26823 | -0.018604 | | 1 1 3 1 | 28 25 1 3 | 168 137 | 26824 | 0.022828 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.041749 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | -0.016501 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.039129 | | 1 1 3 1 | 34 25 1 3 | 174 137 | 26830 | 0.010107 | | 1 1 3 1 | 35 25 1 3 | 175 137 | 26831 | 0.035379 | | 1 1 3 1 | 36 25 1 3 | 176 137 | 26832 | -0.015629 | | 1 1 3 1 | 39 25 1 3 | 179 137 | 26835 | -0.010529 | | 1 1 3 1 | 41 25 1 3 | 181 137 | 26837 | 0.015227 | | 1 1 3 1 | 43 25 1 3 | 183 137 | 26839 | -0.012364 | | 1 1 3 1 | 44 25 1 3 | 184 137 | 26840 | 0.015011 | | 1 1 3 1 | 11 26 1 3 | 151 138 | 27003 | 0.010258 | | 1 1 3 1 | 17 26 1 3 | 157 138 | 27009 | 0.014157 | | 1 1 3 1 | 27 26 1 3 | 167 138 | 27019 | 0.012224 | | 1 1 3 1 | 35 26 1 3 | 175 138 | 27027 | 0.009317 | | 1 1 3 1 | 13 28 1 3 | 153 140 | 27397 | -0.013204 | | 1 1 3 1 | 17 28 1 3 | 157 140 | 27401 | 0.012535 | | 1 1 3 1 | 19 28 1 3 | 159 140 | 27403 | 0.010734 | | 1 1 3 1 | 42 28 1 3 | 182 140 | 27426 | -0.011811 | | 1 1 3 1 | 43 28 1 3 | 183 140 | 27427 | 0.011519 | | 1 1 3 1 | 44 28 1 3 | 184 140 | 27428 | -0.016140 | | 1 1 3 1 | 48 28 1 3 | 188 140 | 27432 | 0.014221 | | 1 1 3 1 | 50 28 1 3 | 190 140 | 27434 | 0.011328 | | 1 1 3 1 | 52 29 1 3 | 192 141 | 27632 | 0.010196 | | 1 1 3 1 | 55 29 1 3 | 195 141 | 27635 | -0.010249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.008805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1170 % Double Excitation Contribution : 4.8830 % ||T1||/||T2|| : 4.4135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.239582 | | 1 3 | 3 1 | 143 | | 0.799513 | | 1 3 | 4 1 | 144 | | 0.315998 | | 1 3 | 7 1 | 147 | | 0.302632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.044275 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.056483 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.052441 | | 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | 0.051691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.195056 Printed all double excitations greater than 0.044195 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2224261959 6.0525246758 2 0.2988043136 8.1308789810 3 0.3013223896 8.1993993152 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.133640728316735 @@ 3 2 -107.057262610645026 @@ 3 3 -107.054744534620070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3241 % Double Excitation Contribution (+/-): 0.4344 % / 1.2415 % ||T1||/||T2|| : 7.6596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.836186 | | 1 3 | 2 1 | 142 | | 0.434612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.028512 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.027674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3924 % Double Excitation Contribution (+/-): 0.4232 % / 1.1844 % ||T1||/||T2|| : 7.8234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.734665 | | 3 1 | 2 4 | 95 | | -0.518920 | | 3 1 | 3 4 | 96 | | 0.265490 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | -0.005102 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007424 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.005780 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.006350 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010212 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005297 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | -0.005899 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.008737 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006752 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006174 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.010442 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.009146 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.006611 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.015551 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007135 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.021138 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.013826 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008153 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.010579 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.015094 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.020144 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.005141 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.007913 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.015427 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.019107 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.014340 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.017200 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.006464 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.007610 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005117 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.006042 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.007458 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005538 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005991 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005468 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.007284 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.007352 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.006446 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.011406 | | 3 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005584 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014689 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.010835 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011903 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014578 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007807 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006412 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008194 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.014092 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.006395 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.013656 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | 0.011129 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.005682 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.005620 | | 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005190 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.005233 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.007575 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.009121 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013767 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.006359 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.010936 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.013743 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | -0.009048 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | 0.011091 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.005726 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.005717 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005204 | | 3 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | -0.005163 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007275 | | 3 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005649 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006900 | | 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | 0.005543 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.005934 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.005600 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.005515 | | 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005506 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008228 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.016785 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020095 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010651 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.005591 | | 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005519 | | 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | -0.005142 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009054 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.011112 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.020289 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.008039 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.019010 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.017148 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.007595 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.005112 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.007395 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005993 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.007272 | | 1 1 3 1 | 11 26 1 3 | 151 138 | (-) 27003 | -0.005182 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | -0.007118 | | 1 1 3 1 | 27 26 1 3 | 167 138 | (-) 27019 | -0.006145 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007038 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006650 | | 1 1 3 1 | 19 28 1 3 | 159 140 | (-) 27403 | -0.005669 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.006395 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.006684 | | 1 1 3 1 | 50 28 1 3 | 190 140 | (+) 27434 | 0.005110 | | 1 1 3 1 | 50 28 1 3 | 190 140 | (-) 27434 | -0.005752 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007882 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.009657 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.017442 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.006966 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.015771 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.014189 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.006534 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.005983 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005441 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005396 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.005702 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005363 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.005521 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.007089 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.011991 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.005609 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.011351 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | 0.008991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.005072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3810 % Double Excitation Contribution (+/-): 0.4150 % / 1.2040 % ||T1||/||T2|| : 7.7953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.267989 | | 1 3 | 3 1 | 143 | | 0.763631 | | 1 3 | 4 1 | 144 | | 0.325848 | | 1 3 | 7 1 | 147 | | 0.328631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.025828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025448 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2834107421 7.7119985936 2 0.2846175014 7.7448361827 3 0.3583216799 9.7504289029 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.072656182104609 @@ 4 2 -107.071449422873101 @@ 4 3 -106.997745244331298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9296 % Double Excitation Contribution : 5.0704 % ||T1||/||T2|| : 4.3269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.543336 | | 2 3 | 2 1 | 97 | | -0.358597 | | 3 2 | 1 1 | 65 | | 0.543335 | | 3 2 | 2 1 | 66 | | -0.358597 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.011054 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.011004 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.011004 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.011054 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.010868 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014517 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.012996 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017775 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.021283 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.038222 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.015507 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.035960 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033401 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015894 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011171 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014164 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013566 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.011775 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015419 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.018061 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.031393 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.012743 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028551 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.025815 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012108 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.010887 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010243 | | 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | 0.009432 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015478 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012594 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.015029 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025227 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.011292 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.024061 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020624 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.010916 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.009938 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.010993 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.018852 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.024629 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016493 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009701 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.019864 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.022617 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011477 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015419 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.018061 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.031393 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.012743 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.028551 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.025815 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012108 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.009149 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.013401 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.015965 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012613 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013199 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015478 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.010916 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.009938 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010354 | | 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | 0.009053 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013910 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.012289 | | 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.010648 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.013160 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.010993 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.018852 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.024629 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016493 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.009701 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.019864 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022617 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.009403 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011350 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.013305 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020910 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.009886 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019476 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.015518 | | 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | 0.009053 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013910 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012289 | | 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.010647 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.010868 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014517 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.012996 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.010887 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010243 | | 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | 0.009432 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017775 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.021283 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038222 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.015507 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.035960 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.033401 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015894 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011350 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.013305 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.020910 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.009886 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.019476 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.015518 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011477 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.009149 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.013401 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.015965 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012613 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013199 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012180 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.010354 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.013160 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011171 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014164 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013566 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.011775 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.009403 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012594 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015029 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025227 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.011292 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024061 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.020624 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.194864 Printed all double excitations greater than 0.009007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1433 % Double Excitation Contribution : 4.8567 % ||T1||/||T2|| : 4.4261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.545602 | | 2 3 | 2 1 | 97 | | 0.357698 | | 3 2 | 1 1 | 65 | | 0.545602 | | 3 2 | 2 1 | 66 | | -0.357698 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.011119 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.011119 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.011119 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.011119 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.010887 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.008949 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014561 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.008871 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013045 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.015253 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.019664 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.037429 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.015017 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.035769 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033426 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015841 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011157 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014139 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013580 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.011767 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015253 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.017887 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.031280 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.012683 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028609 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.025958 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012145 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.010944 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010308 | | 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | 0.009502 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015461 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.009260 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.012886 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023954 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.010641 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.023601 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020426 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.010756 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.009815 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011037 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.018930 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.024742 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.016566 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009752 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.019960 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022721 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011528 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.015253 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.017887 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031280 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.012683 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.028609 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.025958 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.012145 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.009124 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.013378 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.015941 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012604 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013186 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015461 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.010756 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.009815 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.010081 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.011459 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011404 | | 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | -0.010284 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.013211 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011037 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.018930 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.024742 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016566 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.009752 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.019960 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022721 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.009361 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011036 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.012886 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020545 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.009634 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019336 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.015527 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011459 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011404 | | 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.010284 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.010887 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.008949 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.014561 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.008871 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013045 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.010944 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.010308 | | 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | -0.009502 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.015253 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.019664 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.037429 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.015017 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035769 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.033426 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.015841 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011036 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.012886 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020545 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.009634 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.019336 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.015527 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011528 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.009124 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.013378 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.015941 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012604 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013186 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011459 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.010081 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.013211 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.011157 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014139 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013580 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.011767 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.009361 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.009260 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.012886 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023954 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.010641 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.023601 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.020426 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.011459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.195083 Printed all double excitations greater than 0.008815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1152 % Double Excitation Contribution : 4.8848 % ||T1||/||T2|| : 4.4126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.403365 | | 2 3 | 2 1 | 97 | | 0.523713 | | 3 2 | 1 1 | 65 | | 0.403433 | | 3 2 | 2 1 | 66 | | 0.523803 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.010634 | | 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.010618 | | 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.010616 | | 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.010633 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.010993 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.009819 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.013101 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.013302 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.028181 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.009830 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.026228 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.026397 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.011366 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.009944 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.010904 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.011221 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.010083 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.022796 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.020282 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.020843 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.010447 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.022157 | | 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | 0.011289 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.014468 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.021279 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.036246 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.015448 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.034666 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.031950 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015492 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.010866 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.013797 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.013041 | | 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.011449 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.009928 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.010138 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012945 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.018656 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.010467 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009193 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.014796 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.016361 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.011219 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.010081 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.022792 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.020278 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.020839 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.012748 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.010619 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.018379 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.023780 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.016407 | | 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | 0.009026 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.019414 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.022153 | | 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | 0.011287 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015489 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.010864 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.013794 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.013039 | | 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.011447 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.009212 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012947 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.018660 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.010469 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.009194 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.014798 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.016363 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.013982 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | -0.012603 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.011500 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.018382 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.029467 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.012949 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027511 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.024546 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.011912 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.010664 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009839 | | 3 1 2 1 | 25 38 1 3 | 89 150 | 57279 | 0.009197 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.010991 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.009817 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.013099 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.013299 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.028176 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.009828 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.026224 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.026392 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.011364 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011498 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.018378 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029462 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.012947 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027506 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.024541 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.012750 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.010621 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.018383 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.023784 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.016410 | | 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | 0.009028 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.019417 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.012142 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.012262 | | 2 1 3 1 | 22 42 1 3 | 117 154 | 57811 | -0.009640 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.009211 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.009942 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.010902 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.010445 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.013979 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | -0.012600 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011910 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.010663 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009838 | | 2 1 3 1 | 9 52 1 4 | 104 220 | 66114 | 0.009195 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.014465 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.021276 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.036239 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015445 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.034660 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.031944 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.009927 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.010136 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.012140 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.012260 | | 3 2 2 2 | 4 1 1 1 | 68 225 | 66708 | -0.009638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195054 Printed all double excitations greater than 0.008841 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2807458891 7.6394842539 2 0.2842856354 7.7358056513 3 0.3578044786 9.7363551401 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.075321035135744 @@ 4 2 -107.071781288805298 @@ 4 3 -106.998262445613051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4109 % Double Excitation Contribution (+/-): 0.3854 % / 1.2037 % ||T1||/||T2|| : 7.8696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.543170 | | 2 3 | 2 1 | 97 | | -0.367918 | | 2 3 | 3 1 | 98 | | 0.203759 | | 3 2 | 1 1 | 65 | | 0.543169 | | 3 2 | 2 1 | 66 | | -0.367918 | | 3 2 | 3 1 | 67 | | 0.203758 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005472 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005526 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005526 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005472 | | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.005429 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.005353 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007260 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.006504 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007502 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009681 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.018523 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.007433 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.017807 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.016671 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.007901 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005575 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007074 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006777 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005903 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006011 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007872 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011024 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015002 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.005993 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.011346 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014071 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010517 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012869 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.005996 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005422 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005114 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006635 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008006 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.006450 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012187 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.005349 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012116 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010565 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.005528 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005084 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.005535 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008057 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.009490 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.010370 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.012368 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007000 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008300 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008155 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009968 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009383 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011354 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.005760 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006011 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007872 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015002 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.005993 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014071 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012869 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.005996 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.005744 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.006973 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006773 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008277 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.005571 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.006539 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005553 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006827 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006634 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008006 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.005528 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005084 | | 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | -0.005127 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006152 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006321 | | 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | -0.005879 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.005594 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.006638 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.005535 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008057 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009490 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010369 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012368 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007000 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008300 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008155 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009968 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009383 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011354 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005315 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006128 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009827 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.007583 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.009726 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.006305 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007934 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006152 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006321 | | 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | -0.005879 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | 0.005429 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005353 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007260 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.006504 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005422 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.005114 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007502 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009681 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.018523 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.007433 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017807 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.016671 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.007901 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005315 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009827 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009726 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007934 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005760 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.005744 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.006973 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006773 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008277 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005571 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.006539 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005553 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006827 | | 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | -0.005127 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.005594 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.006638 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005575 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007074 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006777 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.005903 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006450 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012187 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.005349 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012116 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.010565 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011024 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006128 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011346 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007583 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010517 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.006304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.005042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3446 % Double Excitation Contribution (+/-): 0.3959 % / 1.2595 % ||T1||/||T2|| : 7.7076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.553989 | | 2 3 | 2 1 | 97 | | 0.363637 | | 3 2 | 1 1 | 65 | | 0.553988 | | 3 2 | 2 1 | 66 | | -0.363630 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005605 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005605 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005605 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005605 | | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.005545 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.005461 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007400 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.006623 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008966 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010741 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019385 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.007856 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.018311 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017050 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008102 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005705 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007236 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006928 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.006029 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006239 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008153 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011573 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015419 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.006156 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.011855 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014347 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010873 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013083 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.006099 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005498 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005196 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006515 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007870 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006257 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007447 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012655 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.005614 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012159 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010482 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.005519 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.005629 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.008191 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009644 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.010544 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.012579 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.007098 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008424 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008288 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010139 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009530 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011541 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.005855 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.006239 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008153 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015420 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.006156 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014347 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.013083 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.006098 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.005659 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.006864 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.006655 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.008138 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.005478 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.006433 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005455 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006717 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006516 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007870 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.005519 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006817 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006192 | | 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | 0.005505 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.005691 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.006751 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.005629 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008191 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009644 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010544 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012580 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007098 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008424 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008288 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010139 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009530 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011541 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005452 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006308 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009855 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.007814 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.009634 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.006328 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007770 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006817 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006191 | | 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | -0.005504 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.005545 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.005461 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007400 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.006623 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005498 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.005196 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008966 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.010741 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019386 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.007856 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018311 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017050 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.008102 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.005452 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009855 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009634 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007770 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005855 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.005659 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.006864 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006655 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008138 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005478 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.006433 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005455 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006717 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.005691 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.006751 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005705 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007236 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006928 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | 0.006029 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006257 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.007447 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012654 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.005614 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012159 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010482 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011573 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006308 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011855 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007814 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.010873 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.006328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.198338 Printed all double excitations greater than 0.005147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3213 % Double Excitation Contribution (+/-): 0.4377 % / 1.2410 % ||T1||/||T2|| : 7.6531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.421300 | | 2 3 | 2 1 | 97 | | 0.521179 | | 3 2 | 1 1 | 65 | | 0.422224 | | 3 2 | 2 1 | 66 | | 0.522485 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 3 | 153 64 | (-) 12501 | 0.005276 | | 1 2 3 1 | 49 2 1 3 | 189 64 | (-) 12537 | -0.005308 | | 3 1 1 2 | 2 9 3 1 | 64 133 | (-) 25936 | 0.005294 | | 3 1 1 2 | 2 45 3 1 | 64 169 | (-) 32992 | 0.005262 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.005748 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005840 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.008322 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.014869 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.005685 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.013857 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.013779 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.005999 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.005226 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005699 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011026 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.006956 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010974 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.012073 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.005371 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.009266 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.010773 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009164 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010866 | | 4 1 1 1 | 13 37 4 3 | 61 149 | (-) 57125 | 0.005220 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.009130 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.011082 | | 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | -0.005646 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008481 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.008906 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017897 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007035 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017114 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.015944 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007652 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.005396 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.006855 | | 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006494 | | 4 1 1 1 | 10 38 4 3 | 58 150 | (-) 57248 | -0.005716 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.005905 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.006748 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.008306 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009714 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.005473 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006344 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007712 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007021 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008532 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.006941 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.012047 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.010750 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010841 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.005371 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.006382 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.005333 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007660 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009201 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009880 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011876 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.006862 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008198 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007885 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.009688 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.009107 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.011054 | | 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | -0.005631 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007632 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005382 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.006838 | | 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006477 | | 4 1 1 1 | 9 53 1 4 | 9 221 | (-) 66145 | -0.005702 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.005917 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.006762 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008324 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009734 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.005484 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006358 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007729 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007036 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008551 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.006978 | | 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | 0.006292 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007368 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007063 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.011656 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014510 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.005674 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010867 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013532 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.010020 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.012269 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.005865 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.005286 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.005735 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005826 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.008305 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.014837 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.005674 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.013827 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013749 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.005987 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011001 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007350 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007045 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014474 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.005660 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013496 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.012238 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.005385 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.006397 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.005346 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007679 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009223 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.009905 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.011906 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.006880 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.008219 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007905 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.009713 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.005989 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.006054 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.005215 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005686 | | 2 1 3 1 | 12 51 1 4 | 107 219 | (-) 65991 | 0.005207 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.006961 | | 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | 0.006276 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005850 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.005272 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008465 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008881 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017854 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007017 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017069 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.015903 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010953 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011624 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.005359 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.005974 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.009246 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010839 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.006040 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009143 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.005183 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -107.3560669242457806 Iter. 1: Coupled cluster CC3 energy : -107.3681743308068945 Iter. 2: Coupled cluster CC3 energy : -107.3674307279153481 Iter. 3: Coupled cluster CC3 energy : -107.3675619282116855 Iter. 4: Coupled cluster CC3 energy : -107.3676721873167139 Iter. 5: Coupled cluster CC3 energy : -107.3676896477389420 Iter. 6: Coupled cluster CC3 energy : -107.3676769291316191 Iter. 7: Coupled cluster CC3 energy : -107.3676774806857139 Iter. 8: Coupled cluster CC3 energy : -107.3676789563366327 Iter. 9: Coupled cluster CC3 energy : -107.3676785608109299 Iter. 10: Coupled cluster CC3 energy : -107.3676786942451997 Iter. 11: Coupled cluster CC3 energy : -107.3676787419559702 Iter. 12: Coupled cluster CC3 energy : -107.3676786956066280 Iter. 13: Coupled cluster CC3 energy : -107.3676786935914720 CC3 energy converged to within 0.10D-07 is -107.367678693591 Final 2-norm of the CC vector function: 2.82226392D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9824892127 Total RSTAR energy: -107.3560669242 Total CC3 energy: -107.3676786936 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.297700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2360964161 6.4245102891 2 0.2802698972 7.6265318551 3 0.2904152482 7.9026008979 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.131582277491248 @@ 1 2 -107.087408796396787 @@ 1 3 -107.077263445439257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9332 % Double Excitation Contribution : 10.0668 % ||T1||/||T2|| : 2.9889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.814472 | | 1 1 | 2 4 | 170 | | 0.416469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.068841 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.086160 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.065300 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.086160 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.065300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.189666 Printed all double excitations greater than 0.063457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8153 % Double Excitation Contribution : 9.1847 % ||T1||/||T2|| : 3.1445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.530180 | | 2 2 | 2 1 | 226 | | -0.353655 | | 3 3 | 1 1 | 256 | | -0.530180 | | 3 3 | 2 1 | 257 | | 0.353655 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.068675 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.068675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9065 Printed all single excitations greater than 0.190594 Printed all double excitations greater than 0.060612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1022 % Double Excitation Contribution : 10.8978 % ||T1||/||T2|| : 2.8594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.561533 | | 2 2 | 2 1 | 226 | | -0.326163 | | 3 3 | 1 1 | 256 | | 0.561533 | | 3 3 | 2 1 | 257 | | -0.326163 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.070850 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.070850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.188788 Printed all double excitations greater than 0.066024 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= 0.290415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236129 6.425387 2 0.280287 7.627001 3 0.290457 7.903731 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.077221928944240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9717 % Double Excitation Contribution : 10.0283 % ||T1||/||T2|| : 2.9953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.814651 | | 1 1 | 2 4 | 170 | | 0.416544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.068738 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.085892 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.065197 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.085892 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.065197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.189707 Printed all double excitations greater than 0.063335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8417 % Double Excitation Contribution : 9.1583 % ||T1||/||T2|| : 3.1495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.530267 | | 2 2 | 2 1 | 226 | | -0.353705 | | 3 3 | 1 1 | 256 | | -0.530267 | | 3 3 | 2 1 | 257 | | 0.353705 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.068534 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.068534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9066 Printed all single excitations greater than 0.190622 Printed all double excitations greater than 0.060525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1458 % Double Excitation Contribution : 10.8542 % ||T1||/||T2|| : 2.8658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.561679 | | 2 2 | 2 1 | 226 | | -0.326228 | | 3 3 | 1 1 | 256 | | 0.561679 | | 3 3 | 2 1 | 257 | | -0.326228 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.070681 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.070681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.188834 Printed all double excitations greater than 0.065891 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= 0.280287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236176 6.426673 2 0.280310 7.627616 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.087368965880870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0241 % Double Excitation Contribution : 9.9759 % ||T1||/||T2|| : 3.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.814899 | | 1 1 | 2 4 | 170 | | 0.416651 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.068602 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.085524 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.065054 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.085524 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.065054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.189762 Printed all double excitations greater than 0.063169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8779 % Double Excitation Contribution : 9.1221 % ||T1||/||T2|| : 3.1563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.530387 | | 2 2 | 2 1 | 226 | | -0.353767 | | 3 3 | 1 1 | 256 | | -0.530387 | | 3 3 | 2 1 | 257 | | 0.353767 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.068339 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.068339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9068 Printed all single excitations greater than 0.190660 Printed all double excitations greater than 0.060406 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236378 6.432182 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236378 6.432181 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 -107.131300382617184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2401 % Double Excitation Contribution : 9.7599 % ||T1||/||T2|| : 3.0407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.815723 | | 1 1 | 2 4 | 170 | | 0.417165 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.068034 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.083973 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.064434 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.083973 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.064434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.189990 Printed all double excitations greater than 0.062482 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.280748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2336903035 6.3590366342 2 0.2746977339 7.4749055799 3 0.2785582924 7.5799567194 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.133988390108442 @@ 1 2 -107.092980959650319 @@ 1 3 -107.089120401188566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2026 % Double Excitation Contribution (+/-): 1.3500 % / 2.4474 % ||T1||/||T2|| : 5.0333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.827768 | | 1 1 | 2 4 | 170 | | 0.434316 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.040316 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.043324 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.040316 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.043324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.196166 Printed all double excitations greater than 0.038974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9264 % Double Excitation Contribution (+/-): 1.3117 % / 1.7618 % ||T1||/||T2|| : 5.6156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.525414 | | 2 2 | 2 1 | 226 | | -0.368484 | | 2 2 | 3 1 | 227 | | 0.214186 | | 3 3 | 1 1 | 256 | | 0.525414 | | 3 3 | 2 1 | 257 | | -0.368484 | | 3 3 | 3 1 | 258 | | 0.214186 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008066 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.010569 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.008310 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.007029 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.011572 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.011899 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.007869 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.008328 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009269 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010060 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.014158 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.014800 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.010254 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.010667 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016290 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017859 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010844 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011924 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010137 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011068 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008284 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008767 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010804 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.012520 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007543 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008661 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011354 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013118 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008373 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009480 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008066 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.010569 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.008310 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.007029 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.011572 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.011899 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007869 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.008328 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009269 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010060 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.014158 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.014800 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.010254 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.010667 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.016290 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017859 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010844 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011924 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010137 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011068 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008284 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008767 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010804 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012520 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007543 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008661 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011354 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013118 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008373 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009480 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007687 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.024630 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.009115 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022632 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.019154 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.009114 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007449 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013948 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015208 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.012310 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.026508 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.024277 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007060 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.028654 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.022074 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.012707 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.008066 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018470 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019020 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.013236 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.015313 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.007157 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.024277 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007060 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021241 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.021026 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012372 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.010886 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013301 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012736 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.008179 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009588 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.028654 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022074 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.021026 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012372 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.015668 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.007857 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007432 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.012707 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.008066 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.010886 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.007857 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018470 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019020 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013301 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012736 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007432 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.013236 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.015313 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.008179 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.009588 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007157 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.007687 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.024630 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009115 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022632 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.019154 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009114 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007449 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013948 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015208 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.012310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196902 Printed all double excitations greater than 0.007013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7746 % Double Excitation Contribution (+/-): 0.8444 % / 2.3809 % ||T1||/||T2|| : 5.4776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | -0.539664 | | 2 2 | 2 1 | 226 | | 0.366650 | | 3 3 | 1 1 | 256 | | 0.539664 | | 3 3 | 2 1 | 257 | | -0.366650 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008452 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.008276 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.008739 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.011632 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.012487 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.007536 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.008602 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.009587 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.010300 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.014205 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.015518 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.009823 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.011006 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.016541 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018576 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.010552 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.012117 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010199 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.011538 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.008004 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008961 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010998 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012970 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007377 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008746 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011512 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013594 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008150 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009583 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008452 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008276 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.008739 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.011632 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.012487 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007536 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.008602 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009587 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010300 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.014205 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.015518 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.009823 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.011006 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.016541 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.018576 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010552 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012117 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010199 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011538 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008004 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008961 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010998 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012970 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007377 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008746 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011512 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013594 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008150 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009583 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.008218 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.025946 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009575 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023557 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.019831 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.009442 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007703 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014441 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015468 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.012401 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.028594 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.026136 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.021671 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.031436 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.007860 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.013968 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017724 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021342 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.013575 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.015957 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.007782 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.026136 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.022535 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.011871 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.022503 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.011592 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011688 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.014878 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.008075 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.009709 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.021671 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.031436 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011871 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.022503 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.016073 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008299 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007798 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.007860 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.013968 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.011592 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008299 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017724 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021342 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011688 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.014878 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007798 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.013575 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.015957 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.008075 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.009709 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007782 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008218 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025946 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009575 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023557 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.019831 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009442 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007703 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.014441 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015468 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.012401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.196748 Printed all double excitations greater than 0.007184 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= 0.278558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233702 6.359349 2 0.274700 7.474957 3 0.278567 7.580191 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.089111786927376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2075 % Double Excitation Contribution (+/-): 1.3480 % / 2.4446 % ||T1||/||T2|| : 5.0366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.827801 | | 1 1 | 2 4 | 170 | | 0.434300 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.040279 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.043285 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.040279 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.043285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.196171 Printed all double excitations greater than 0.038949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9294 % Double Excitation Contribution (+/-): 1.3101 % / 1.7605 % ||T1||/||T2|| : 5.6185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.525436 | | 2 2 | 2 1 | 226 | | -0.368475 | | 2 2 | 3 1 | 227 | | 0.214195 | | 3 3 | 1 1 | 256 | | 0.525436 | | 3 3 | 2 1 | 257 | | -0.368475 | | 3 3 | 3 1 | 258 | | 0.214195 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008064 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.010559 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.008303 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.007024 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.011561 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.011888 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.007863 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.008321 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009263 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010053 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.014148 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.014790 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.010248 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.010660 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016282 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017851 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010839 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011919 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010133 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011064 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008280 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008763 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010801 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.012516 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007540 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008659 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011352 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013116 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008371 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009477 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008064 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.010559 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.008303 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.007024 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.011561 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.011888 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007863 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.008321 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009263 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010053 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.014148 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.014790 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.010248 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.010660 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.016282 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017851 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010839 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011919 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010133 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011064 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008280 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008763 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010801 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012516 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007540 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008659 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011352 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013116 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008371 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009477 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007679 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.024613 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.009110 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022624 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.019150 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.009114 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007451 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013937 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015202 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.012308 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.026481 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.024254 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007054 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.028632 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.022057 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.012696 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.008061 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018459 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019013 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.013231 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.015309 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.007156 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.024254 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007054 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021221 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.021010 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012362 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.010877 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013293 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012731 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.008176 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009585 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.028632 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022057 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.021010 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012362 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.015660 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.007852 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007428 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.012696 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.008061 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.010877 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.007852 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018459 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019013 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013293 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012731 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007428 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.013231 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.015309 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.008176 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.009585 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007156 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.007679 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.024613 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009110 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022624 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.019150 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009114 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007451 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013937 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015202 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.012308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196905 Printed all double excitations greater than 0.007009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7778 % Double Excitation Contribution (+/-): 0.8435 % / 2.3787 % ||T1||/||T2|| : 5.4804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | -0.539691 | | 2 2 | 2 1 | 226 | | 0.366640 | | 3 3 | 1 1 | 256 | | 0.539691 | | 3 3 | 2 1 | 257 | | -0.366640 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008451 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.008266 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.008729 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.011622 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.012476 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.007530 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.008595 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.009579 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.010292 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.014196 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.015509 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.009816 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.010999 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.016533 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018569 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.010546 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.012111 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010196 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.011534 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.008000 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008957 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010994 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012967 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007374 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008742 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011510 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013592 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008148 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009580 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008451 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008266 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.008729 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.011622 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.012476 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007530 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.008595 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009579 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010292 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.014196 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.015509 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.009816 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.010999 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.016533 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.018569 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010546 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012111 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010196 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011534 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008000 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008957 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010994 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012967 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007374 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008742 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011510 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013592 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008148 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009580 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.008214 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.025929 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009569 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023549 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.019827 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.009440 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007703 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014431 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015461 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.012398 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.028565 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.026111 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.021652 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.031414 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.007853 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.013957 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017715 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021335 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.013571 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.015955 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.007780 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.026111 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.022515 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.011859 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.022488 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.011584 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011681 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.014873 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.008071 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.009706 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.021652 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.031414 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011859 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.022488 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.016067 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008295 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007797 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.007853 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.013957 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.011584 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008295 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017715 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021335 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011681 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.014873 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007797 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.013571 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.015955 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.008071 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.009706 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007780 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008214 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025929 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009569 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023549 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.019827 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009440 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007703 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.014431 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015461 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.012398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.196751 Printed all double excitations greater than 0.007180 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= 0.274700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233722 6.359888 2 0.274708 7.475176 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.092971040236179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2164 % Double Excitation Contribution (+/-): 1.3441 % / 2.4395 % ||T1||/||T2|| : 5.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.827841 | | 1 1 | 2 4 | 170 | | 0.434305 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.040205 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.043213 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.040205 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.043213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9350 % Double Excitation Contribution (+/-): 1.3070 % / 1.7580 % ||T1||/||T2|| : 5.6237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.525467 | | 2 2 | 2 1 | 226 | | -0.368466 | | 2 2 | 3 1 | 227 | | 0.214197 | | 3 3 | 1 1 | 256 | | 0.525467 | | 3 3 | 2 1 | 257 | | -0.368466 | | 3 3 | 3 1 | 258 | | 0.214197 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008062 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.010537 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.008289 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.007011 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.011541 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.011869 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.007850 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.008309 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009247 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010038 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.014131 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.014773 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.010237 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.010649 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016266 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017836 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010829 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011909 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010125 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011057 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008275 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008757 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010795 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.012510 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007536 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008654 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011349 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013112 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008368 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009475 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008062 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.010537 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.008289 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.007011 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.011541 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.011869 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007850 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.008309 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009247 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010038 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.014131 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.014773 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.010237 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.010649 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.016266 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017836 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010829 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011909 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010125 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011057 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008275 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008757 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010795 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012510 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007536 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008654 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011349 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013112 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008368 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009475 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007669 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.024582 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.009100 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022610 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.019144 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.009111 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007450 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013921 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015192 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.012304 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.026423 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.024206 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007042 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.028587 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.022023 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.012676 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.008050 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018443 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.018998 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.013226 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.015304 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.007154 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.024206 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007042 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021183 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.020980 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012344 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.010863 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013282 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012721 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.008172 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009581 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.028587 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022023 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.020980 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012344 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.015646 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.007844 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007425 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.012676 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.008050 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.010863 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.007844 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018443 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.018998 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013282 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012721 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007425 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.013226 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.015304 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.008172 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.009581 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007154 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.007669 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.024582 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009100 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022610 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.019144 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009111 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007450 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013921 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015192 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.012304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.007003 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233850 6.363380 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233851 6.363422 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 -107.133827213570754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3061 % Double Excitation Contribution (+/-): 1.3032 % / 2.3906 % ||T1||/||T2|| : 5.1061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.828026 | | 1 1 | 2 4 | 170 | | 0.434497 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.039420 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.042480 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.039420 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.042480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.196271 Printed all double excitations greater than 0.038439 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.305181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2196125308 5.9759609530 2 0.2972507263 8.0886037196 3 0.3020894016 8.2202707729 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.148066162788624 @@ 2 2 -107.070427967307367 @@ 2 3 -107.065589291984338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8374 % Double Excitation Contribution : 10.1626 % ||T1||/||T2|| : 2.9732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.812389 | | 1 2 | 2 1 | 126 | | 0.413100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.095871 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076132 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.086526 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.189565 Printed all double excitations greater than 0.063758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6446 % Double Excitation Contribution : 9.3554 % ||T1||/||T2|| : 3.1127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.740622 | | 2 1 | 2 4 | 95 | | -0.510414 | | 2 1 | 3 4 | 96 | | 0.244112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075879 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.076952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.061173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5885 % Double Excitation Contribution : 9.4115 % ||T1||/||T2|| : 3.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.224092 | | 1 2 | 3 1 | 127 | | 0.781867 | | 1 2 | 4 1 | 128 | | 0.320142 | | 1 2 | 7 1 | 131 | | 0.293668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.090243 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.070114 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.079875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.190356 Printed all double excitations greater than 0.061356 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= 0.302089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219625 5.976287 2 0.297262 8.088907 3 0.302095 8.220436 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.065583211442998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8530 % Double Excitation Contribution : 10.1470 % ||T1||/||T2|| : 2.9758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.812454 | | 1 2 | 2 1 | 126 | | 0.413147 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.095771 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076090 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.086414 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.189582 Printed all double excitations greater than 0.063709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6571 % Double Excitation Contribution : 9.3429 % ||T1||/||T2|| : 3.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.740689 | | 2 1 | 2 4 | 95 | | -0.510439 | | 2 1 | 3 4 | 96 | | 0.244111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075800 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.076873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.190428 Printed all double excitations greater than 0.061132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6014 % Double Excitation Contribution : 9.3986 % ||T1||/||T2|| : 3.1048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.224149 | | 1 2 | 3 1 | 127 | | 0.781912 | | 1 2 | 4 1 | 128 | | 0.320140 | | 1 2 | 7 1 | 131 | | 0.293706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.090157 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.070080 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.079778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.190370 Printed all double excitations greater than 0.061314 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= 0.297262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219643 5.976796 2 0.297271 8.089147 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.070408013798456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8768 % Double Excitation Contribution : 10.1232 % ||T1||/||T2|| : 2.9797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.812569 | | 1 2 | 2 1 | 126 | | 0.413198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.095619 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076028 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.086240 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.189607 Printed all double excitations greater than 0.063634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6768 % Double Excitation Contribution : 9.3232 % ||T1||/||T2|| : 3.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.740772 | | 2 1 | 2 4 | 95 | | -0.510482 | | 2 1 | 3 4 | 96 | | 0.244158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075649 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.076728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.190449 Printed all double excitations greater than 0.061068 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219926 5.984500 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219926 5.984494 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 -107.147752568787922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2310 % Double Excitation Contribution : 9.7690 % ||T1||/||T2|| : 3.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.814090 | | 1 2 | 2 1 | 126 | | 0.413970 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.093331 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075091 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.083603 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.063734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.189980 Printed all double excitations greater than 0.062511 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.301322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2182935070 5.9400684908 2 0.2956941529 8.0462472021 3 0.2989443733 8.1346901987 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.149385186544947 @@ 2 2 -107.071984540732586 @@ 2 3 -107.068734320314249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2595 % Double Excitation Contribution (+/-): 1.1181 % / 2.6224 % ||T1||/||T2|| : 5.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.831041 | | 1 2 | 2 1 | 126 | | 0.430658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.048224 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.040698 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.044164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.196224 Printed all double excitations greater than 0.038681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5937 % Double Excitation Contribution (+/-): 1.0363 % / 2.3700 % ||T1||/||T2|| : 5.3252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.743182 | | 2 1 | 2 4 | 95 | | -0.524568 | | 2 1 | 3 4 | 96 | | 0.258725 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037941 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.037699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.036912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5775 % Double Excitation Contribution (+/-): 1.0261 % / 2.3965 % ||T1||/||T2|| : 5.3121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.253606 | | 1 2 | 3 1 | 127 | | 0.770062 | | 1 2 | 4 1 | 128 | | 0.337385 | | 1 2 | 7 1 | 131 | | 0.324348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.042882 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.039365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196548 Printed all double excitations greater than 0.037000 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= 0.298944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218308 5.940474 2 0.295705 8.046530 3 0.298954 8.134956 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 -107.068724538205728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2645 % Double Excitation Contribution (+/-): 1.1164 % / 2.6191 % ||T1||/||T2|| : 5.0765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.831058 | | 1 2 | 2 1 | 126 | | 0.430676 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.048183 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.040655 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.044121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5977 % Double Excitation Contribution (+/-): 1.0349 % / 2.3673 % ||T1||/||T2|| : 5.3284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.743215 | | 2 1 | 2 4 | 95 | | -0.524578 | | 2 1 | 3 4 | 96 | | 0.258717 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037907 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.037664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.196568 Printed all double excitations greater than 0.036891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5816 % Double Excitation Contribution (+/-): 1.0246 % / 2.3938 % ||T1||/||T2|| : 5.3154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.253646 | | 1 2 | 3 1 | 127 | | 0.770085 | | 1 2 | 4 1 | 128 | | 0.337380 | | 1 2 | 7 1 | 131 | | 0.324339 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.042846 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.039329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.196552 Printed all double excitations greater than 0.036978 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= 0.295705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218321 5.940818 2 0.295714 8.046779 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.071965005381301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2716 % Double Excitation Contribution (+/-): 1.1140 % / 2.6145 % ||T1||/||T2|| : 5.0814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.831096 | | 1 2 | 2 1 | 126 | | 0.430693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.048125 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.040590 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.044059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.196236 Printed all double excitations greater than 0.038618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6035 % Double Excitation Contribution (+/-): 1.0329 % / 2.3637 % ||T1||/||T2|| : 5.3331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.743245 | | 2 1 | 2 4 | 95 | | -0.524591 | | 2 1 | 3 4 | 96 | | 0.258717 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037857 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.037615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036859 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218549 5.947020 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218552 5.947093 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 -107.149127025926504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4251 % Double Excitation Contribution (+/-): 1.0597 % / 2.5152 % ||T1||/||T2|| : 5.1935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.831515 | | 1 2 | 2 1 | 126 | | 0.431033 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.046896 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038006 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.039112 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.042681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.196393 Printed all double excitations greater than 0.037815 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.305181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2196125308 5.9759609530 2 0.2972507263 8.0886037196 3 0.3020894016 8.2202707729 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.148066162788595 @@ 3 2 -107.070427967307367 @@ 3 3 -107.065589291984296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8374 % Double Excitation Contribution : 10.1626 % ||T1||/||T2|| : 2.9732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.812389 | | 1 3 | 2 1 | 142 | | 0.413100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.086526 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064904 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.095871 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.189565 Printed all double excitations greater than 0.063758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6446 % Double Excitation Contribution : 9.3554 % ||T1||/||T2|| : 3.1127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.740622 | | 3 1 | 2 4 | 95 | | -0.510414 | | 3 1 | 3 4 | 96 | | 0.244112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.076952 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.075879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.061173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5885 % Double Excitation Contribution : 9.4115 % ||T1||/||T2|| : 3.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.224092 | | 1 3 | 3 1 | 143 | | 0.781867 | | 1 3 | 4 1 | 144 | | 0.320142 | | 1 3 | 7 1 | 147 | | 0.293668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.079875 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.090243 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.070114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.190356 Printed all double excitations greater than 0.061356 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= 0.302089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219625 5.976287 2 0.297262 8.088907 3 0.302095 8.220436 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.065583211442970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8530 % Double Excitation Contribution : 10.1470 % ||T1||/||T2|| : 2.9758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.812454 | | 1 3 | 2 1 | 142 | | 0.413147 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.086414 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064861 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.095771 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.189582 Printed all double excitations greater than 0.063709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6571 % Double Excitation Contribution : 9.3429 % ||T1||/||T2|| : 3.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.740689 | | 3 1 | 2 4 | 95 | | -0.510439 | | 3 1 | 3 4 | 96 | | 0.244111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.076873 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.075800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.190428 Printed all double excitations greater than 0.061132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6014 % Double Excitation Contribution : 9.3986 % ||T1||/||T2|| : 3.1048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.224149 | | 1 3 | 3 1 | 143 | | 0.781912 | | 1 3 | 4 1 | 144 | | 0.320140 | | 1 3 | 7 1 | 147 | | 0.293706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.079778 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.090157 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.070080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.190370 Printed all double excitations greater than 0.061314 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= 0.297262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219643 5.976796 2 0.297271 8.089147 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.070408013798456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8768 % Double Excitation Contribution : 10.1232 % ||T1||/||T2|| : 2.9797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.812569 | | 1 3 | 2 1 | 142 | | 0.413198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.086240 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064793 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.095619 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.189607 Printed all double excitations greater than 0.063634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6768 % Double Excitation Contribution : 9.3232 % ||T1||/||T2|| : 3.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.740772 | | 3 1 | 2 4 | 95 | | -0.510482 | | 3 1 | 3 4 | 96 | | 0.244158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.076728 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.075649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.190449 Printed all double excitations greater than 0.061068 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219926 5.984500 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219926 5.984494 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 -107.147752568787894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2310 % Double Excitation Contribution : 9.7690 % ||T1||/||T2|| : 3.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.814090 | | 1 3 | 2 1 | 142 | | 0.413970 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.083603 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.063734 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.093331 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.189980 Printed all double excitations greater than 0.062511 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.301322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2182935070 5.9400684908 2 0.2956941529 8.0462472021 3 0.2989443733 8.1346901987 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.149385186544919 @@ 3 2 -107.071984540732586 @@ 3 3 -107.068734320314221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2595 % Double Excitation Contribution (+/-): 1.1181 % / 2.6224 % ||T1||/||T2|| : 5.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.831041 | | 1 3 | 2 1 | 142 | | 0.430658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.044164 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.048224 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.040698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.196224 Printed all double excitations greater than 0.038681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5937 % Double Excitation Contribution (+/-): 1.0363 % / 2.3700 % ||T1||/||T2|| : 5.3252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.743182 | | 3 1 | 2 4 | 95 | | -0.524568 | | 3 1 | 3 4 | 96 | | 0.258725 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037699 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.036912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5775 % Double Excitation Contribution (+/-): 1.0261 % / 2.3965 % ||T1||/||T2|| : 5.3121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.253606 | | 1 3 | 3 1 | 143 | | 0.770062 | | 1 3 | 4 1 | 144 | | 0.337385 | | 1 3 | 7 1 | 147 | | 0.324348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.039365 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.042882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196548 Printed all double excitations greater than 0.037000 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= 0.298944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218308 5.940474 2 0.295705 8.046530 3 0.298954 8.134956 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 -107.068724538205700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2645 % Double Excitation Contribution (+/-): 1.1164 % / 2.6191 % ||T1||/||T2|| : 5.0765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.831058 | | 1 3 | 2 1 | 142 | | 0.430676 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.044121 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.048183 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.040655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5977 % Double Excitation Contribution (+/-): 1.0349 % / 2.3673 % ||T1||/||T2|| : 5.3284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.743215 | | 3 1 | 2 4 | 95 | | -0.524578 | | 3 1 | 3 4 | 96 | | 0.258717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037664 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.196568 Printed all double excitations greater than 0.036891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5816 % Double Excitation Contribution (+/-): 1.0246 % / 2.3938 % ||T1||/||T2|| : 5.3154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.253646 | | 1 3 | 3 1 | 143 | | 0.770085 | | 1 3 | 4 1 | 144 | | 0.337380 | | 1 3 | 7 1 | 147 | | 0.324339 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.039329 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.042846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.196552 Printed all double excitations greater than 0.036978 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= 0.295705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218321 5.940818 2 0.295714 8.046779 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.071965005381301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2716 % Double Excitation Contribution (+/-): 1.1140 % / 2.6145 % ||T1||/||T2|| : 5.0814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.831096 | | 1 3 | 2 1 | 142 | | 0.430693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.044059 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.048125 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.040590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.196236 Printed all double excitations greater than 0.038618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6035 % Double Excitation Contribution (+/-): 1.0329 % / 2.3637 % ||T1||/||T2|| : 5.3331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.743245 | | 3 1 | 2 4 | 95 | | -0.524591 | | 3 1 | 3 4 | 96 | | 0.258717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037615 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036859 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218549 5.947020 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218552 5.947093 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 -107.149127025926475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4251 % Double Excitation Contribution (+/-): 1.0597 % / 2.5152 % ||T1||/||T2|| : 5.1935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.831515 | | 1 3 | 2 1 | 142 | | 0.431033 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.042681 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.046896 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038006 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.039112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.196393 Printed all double excitations greater than 0.037815 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.358322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2801175665 7.6223867265 2 0.2814171791 7.6577509846 3 0.3545856574 9.6487665590 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.087561127071638 @@ 4 2 -107.086261514460517 @@ 4 3 -107.013093036185595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2344 % Double Excitation Contribution : 9.7656 % ||T1||/||T2|| : 3.0397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.528477 | | 2 3 | 2 1 | 97 | | -0.352602 | | 3 2 | 1 1 | 65 | | 0.528477 | | 3 2 | 2 1 | 66 | | -0.352602 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013798 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016664 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013192 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.031246 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037059 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061413 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.025311 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048404 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.039116 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018991 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014972 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012859 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.030447 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035308 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.056205 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.023179 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041691 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.031640 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015220 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018503 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.020540 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024597 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.039551 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017496 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032184 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.024076 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013123 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.020880 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.031137 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.013953 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.037118 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.022888 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.025670 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026759 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.030447 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035308 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.056205 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.023179 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041691 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.031640 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015220 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.016874 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.013449 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.021537 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023687 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.017414 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016961 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018503 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.013123 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012750 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018079 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014534 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017896 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.013345 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.025290 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.020880 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.031137 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013953 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.037118 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.022888 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.025670 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026759 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.020328 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023763 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.036053 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016501 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028014 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018850 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018079 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014534 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013798 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016664 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013192 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.031246 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037059 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.061413 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.025311 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048404 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.039116 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018991 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.020328 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023763 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.036053 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.016501 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028014 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.018850 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016874 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013449 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021537 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023687 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017414 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016961 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016642 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012750 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017896 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.013345 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.025290 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014972 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012859 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.020540 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024597 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.039551 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.017496 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032184 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.024076 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.189984 Printed all double excitations greater than 0.012500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3989 % Double Excitation Contribution : 9.6011 % ||T1||/||T2|| : 3.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.531015 | | 2 3 | 2 1 | 97 | | 0.351433 | | 3 2 | 1 1 | 65 | | 0.531015 | | 3 2 | 2 1 | 66 | | -0.351433 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013843 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016726 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013243 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.030559 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036578 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061195 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.025161 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048404 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.039210 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.019001 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014983 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012890 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.030559 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035430 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.056455 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.023263 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041899 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.031849 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015294 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018428 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018997 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023515 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038636 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017123 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031773 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.023852 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.012985 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.020962 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.012466 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.031257 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014001 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.037279 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.022973 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.025785 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026869 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.030559 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035430 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.056455 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.023263 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041899 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.031849 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.015294 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.016777 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013369 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.021431 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.023575 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017344 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016893 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018428 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012985 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012491 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.016047 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013622 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017953 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.013387 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.025387 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.020962 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.012466 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.031257 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.014001 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.037279 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.022973 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.025785 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026869 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.020145 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023515 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035827 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016327 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027893 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018864 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016047 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013622 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013843 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.016726 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013243 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.030559 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036578 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.061195 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.025161 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048404 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.039210 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.019001 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020145 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.023515 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035827 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.016327 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027893 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.018864 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016777 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013369 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021431 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023575 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017344 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016893 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016047 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012491 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.017953 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.013387 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.025387 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014983 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012890 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018997 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023515 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.038636 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.017123 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031773 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.023852 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.016047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.190157 Printed all double excitations greater than 0.012394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2157 % Double Excitation Contribution : 9.7843 % ||T1||/||T2|| : 3.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.393144 | | 2 3 | 2 1 | 97 | | 0.508915 | | 3 2 | 1 1 | 65 | | 0.393210 | | 3 2 | 2 1 | 66 | | 0.509002 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012696 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023926 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027123 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.047110 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.017791 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.036010 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.031384 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.013655 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023422 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024762 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.043186 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.015425 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030534 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.026051 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.013190 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.026090 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.028445 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035544 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.057897 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024434 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.046274 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.037227 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018408 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014577 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | -0.012866 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.017050 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.014282 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.015960 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.022115 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.028802 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014642 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.019391 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019311 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023418 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024757 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.043178 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.015422 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030528 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.026046 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.016720 | | 4 1 1 1 | 16 52 2 4 | 32 220 | 66042 | -0.012529 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.023950 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.019640 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.029841 | | 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | -0.013525 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.035302 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.022533 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.024825 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.026085 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018404 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014574 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013571 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.018539 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.015963 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.022119 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.028807 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.014645 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.019394 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019314 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.015989 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | -0.012782 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.026319 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034209 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.052503 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022579 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039747 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.029882 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014840 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012694 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023922 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027118 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.047102 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.017788 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.036004 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.031379 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.013653 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.026315 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034203 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.052494 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022575 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039741 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.029877 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.016722 | | 2 1 3 1 | 17 37 1 3 | 112 149 | 57176 | -0.012531 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.023954 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.019644 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.029846 | | 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | -0.013527 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.035308 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.022537 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.024829 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | -0.012859 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.019067 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.016258 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.013569 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.018536 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.013188 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.015986 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | -0.012780 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014838 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.028440 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035538 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.057887 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024430 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.046266 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.037221 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | -0.012864 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.017047 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.014280 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | -0.012857 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.019064 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.016256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.189964 Printed all double excitations greater than 0.012512 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= 0.354586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280128 7.622681 2 0.281427 7.658011 3 0.354595 9.649033 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.013083261806699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2504 % Double Excitation Contribution : 9.7496 % ||T1||/||T2|| : 3.0425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.528527 | | 2 3 | 2 1 | 97 | | -0.352636 | | 3 2 | 1 1 | 65 | | 0.528527 | | 3 2 | 2 1 | 66 | | -0.352636 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013792 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016662 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013195 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.031199 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037007 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061340 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.025282 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048375 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.039107 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018986 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014973 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012863 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.030391 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035247 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.056124 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.023146 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041659 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.031632 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015215 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018499 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.020515 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024569 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.039508 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017480 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032166 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.024072 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013119 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.020847 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.031101 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.013937 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.037084 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.022874 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.025659 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026753 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.030391 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035247 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.056124 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.023146 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041659 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.031632 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015215 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.016851 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.013430 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.021517 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023668 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.017405 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016955 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018499 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.013119 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012743 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018067 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014529 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017856 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.013318 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.025249 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.020847 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.031101 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013937 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.037084 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.022874 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.025659 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026753 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.020299 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023731 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.036009 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016482 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027995 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018848 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018067 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014529 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013792 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016662 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013195 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.031199 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037007 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.061340 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.025282 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048375 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.039107 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018986 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.020299 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023731 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.036009 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.016482 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027995 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.018848 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016851 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013430 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021517 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023668 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017405 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016955 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016632 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012743 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017856 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.013318 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.025249 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014973 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012863 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.020515 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024569 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.039508 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.017480 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032166 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.024072 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.190000 Printed all double excitations greater than 0.012490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4153 % Double Excitation Contribution : 9.5847 % ||T1||/||T2|| : 3.0714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.531084 | | 2 3 | 2 1 | 97 | | 0.351443 | | 3 2 | 1 1 | 65 | | 0.531084 | | 3 2 | 2 1 | 66 | | -0.351443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013838 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016724 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013246 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.030501 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036520 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061123 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.025131 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048377 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.039204 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018996 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014983 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012894 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.030501 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035367 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.056374 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.023229 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041867 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.031842 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015289 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018423 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018962 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023480 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038592 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017106 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031754 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.023846 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.012981 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.020929 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.012448 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.031223 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.013986 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.037247 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.022961 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.025775 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026864 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.030501 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035367 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.056374 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.023229 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041867 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.031842 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.015289 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.016753 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013351 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.021409 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.023555 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017334 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016886 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018423 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012981 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012486 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.016036 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013618 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017912 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.013360 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.025346 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.020929 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.012448 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.031223 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013986 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.037247 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.022961 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.025775 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026864 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.020115 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023480 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035779 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016308 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027873 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018858 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016036 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013618 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013838 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.016724 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013246 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.030501 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036520 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.061123 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.025131 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048377 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.039204 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.018996 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020115 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.023480 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035779 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.016308 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027873 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.018858 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016753 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013351 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021409 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023555 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017334 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016886 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016036 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012486 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.017912 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.013360 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.025346 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014983 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012894 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018962 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023480 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.038592 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.017106 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031754 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.023846 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.016036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.190174 Printed all double excitations greater than 0.012384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2336 % Double Excitation Contribution : 9.7664 % ||T1||/||T2|| : 3.0396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.393181 | | 2 3 | 2 1 | 97 | | 0.508963 | | 3 2 | 1 1 | 65 | | 0.393247 | | 3 2 | 2 1 | 66 | | 0.509049 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012693 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023884 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027069 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.047048 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.017763 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.035986 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.031376 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.013650 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023372 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024702 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.043115 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.015398 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030509 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.026041 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.013186 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.026084 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.028393 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035496 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.057830 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024408 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.046246 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.037221 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018401 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014575 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | -0.012854 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.017032 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.014275 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.015931 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.022087 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.028775 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014632 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.019381 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019307 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023368 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024698 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.043108 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.015395 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030504 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.026037 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.016686 | | 4 1 1 1 | 16 52 2 4 | 32 220 | 66042 | -0.012506 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.023915 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.019610 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.029810 | | 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | -0.013510 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.035272 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.022521 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.024815 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.026080 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018398 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014573 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013532 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.018503 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.015933 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.022091 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.028780 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.014634 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.019385 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019310 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.015988 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | -0.012784 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.026263 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034154 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.052430 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022548 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039718 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.029877 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014836 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012691 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023880 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027064 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.047040 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.017760 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.035980 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.031371 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.013648 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.026259 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034148 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.052421 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022544 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039711 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.029872 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.016688 | | 2 1 3 1 | 17 37 1 3 | 112 149 | 57176 | -0.012508 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.023919 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.019613 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.029815 | | 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | -0.013513 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.035278 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.022525 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.024819 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | -0.012848 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.019046 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.016251 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.013530 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.018500 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.013184 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.015985 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | -0.012782 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014833 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.028388 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035491 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.057820 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024404 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.046238 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.037214 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | -0.012852 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.017029 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.014273 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | -0.012846 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.019043 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.016248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.189983 Printed all double excitations greater than 0.012500 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= 0.281427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280308 7.627572 2 0.281597 7.662642 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= 0.281597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280308 7.627569 2 0.281597 7.662640 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 -107.086081837453662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5438 % Double Excitation Contribution : 9.4562 % ||T1||/||T2|| : 3.0944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.529391 | | 2 3 | 2 1 | 97 | | -0.353103 | | 3 2 | 1 1 | 65 | | 0.529391 | | 3 2 | 2 1 | 66 | | -0.353103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013688 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016614 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013229 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.030311 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036018 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.060009 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.024736 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047825 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.038939 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018884 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014975 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012925 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.029375 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034122 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.054634 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.022534 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041050 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.031455 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015106 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018424 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.020043 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024031 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038746 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017177 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031834 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.023976 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013051 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.020214 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.030429 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.013632 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.036475 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.022611 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.025453 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026651 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.029375 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034122 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.054634 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.022534 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041050 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.031455 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015106 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.016383 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.013081 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.021107 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023315 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.017225 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016832 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018424 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.013051 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012680 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.017909 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014470 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017062 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.012775 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.024456 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.020214 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.030429 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013632 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.036475 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.022611 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.025453 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026651 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019771 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023135 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035170 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016152 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027630 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018751 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.017909 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014470 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013688 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016614 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013229 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.030311 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036018 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.060009 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.024736 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047825 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.038939 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018884 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019771 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023135 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.035170 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.016152 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027630 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.018751 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016383 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013081 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021107 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023315 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017225 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016832 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016469 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012680 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017062 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012775 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.024456 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014975 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012925 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.020043 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024031 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.038746 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.017177 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031834 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.023976 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.190309 Printed all double excitations greater than 0.012300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7169 % Double Excitation Contribution : 9.2831 % ||T1||/||T2|| : 3.1261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.531973 | | 2 3 | 2 1 | 97 | | 0.351901 | | 3 2 | 1 1 | 65 | | 0.531973 | | 3 2 | 2 1 | 66 | | -0.351901 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013733 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016676 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013279 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029458 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035442 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.059758 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.024562 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047822 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.039036 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018892 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012260 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014984 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012956 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.029458 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034216 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.054861 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.022609 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041256 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.031665 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015180 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018350 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018342 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022862 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037805 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.016783 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031417 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.023750 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.012911 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.020297 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.030551 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.013681 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.036640 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.022698 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.025570 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026764 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.029458 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034216 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.054861 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.022609 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041256 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.031665 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.015180 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.016289 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013005 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.021003 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.023207 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017155 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016764 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018350 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012911 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012423 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.015859 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013560 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017116 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.012815 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.024552 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.020297 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.030551 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013681 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.036640 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.022698 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.025570 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026764 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019568 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022862 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034926 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.015969 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027507 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018761 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015859 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013560 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013733 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.016676 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013279 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.029458 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035442 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.059758 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.024562 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.047822 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.039036 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.018892 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019568 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.022862 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.034926 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.015969 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027507 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.018761 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016289 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013005 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021003 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023207 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017155 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016764 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015859 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012423 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.017116 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.012815 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.024552 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012260 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014984 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012956 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018342 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022862 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.037805 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.016783 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031417 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.023750 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.015859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.190491 Printed all double excitations greater than 0.012187 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280309 7.627590 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.087369902884930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5438 % Double Excitation Contribution : 9.4562 % ||T1||/||T2|| : 3.0944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.529391 | | 2 3 | 2 1 | 97 | | -0.353103 | | 3 2 | 1 1 | 65 | | 0.529391 | | 3 2 | 2 1 | 66 | | -0.353103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013688 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016614 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.013229 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.030311 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036018 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.060009 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.024736 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047825 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.038939 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018884 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014975 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012925 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.029375 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034122 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.054634 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.022534 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041050 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.031455 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015106 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018424 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.020043 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024031 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038746 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017177 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031834 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.023976 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013051 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.020214 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.030429 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.013632 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.036475 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.022611 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.025453 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026651 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.029375 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034122 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.054634 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.022534 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041050 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.031455 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015106 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.016383 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.013081 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.021107 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023315 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.017225 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016832 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018424 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.013051 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012680 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.017909 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014470 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017062 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.012775 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.024456 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.020214 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.030429 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013632 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.036475 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.022611 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.025453 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026651 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019771 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023135 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035170 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016152 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027630 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018751 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.017909 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014470 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013688 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016614 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013229 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.030311 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036018 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.060009 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.024736 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047825 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.038939 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018884 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019771 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023135 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.035170 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.016152 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027630 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.018751 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016383 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013081 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021107 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023315 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017225 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016832 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016469 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012680 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017062 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012775 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.024456 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014975 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012925 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.020043 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024031 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.038746 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.017177 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031834 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.023976 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.190309 Printed all double excitations greater than 0.012300 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.357804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2784221414 7.5762518611 2 0.2812853646 7.6541641300 3 0.3542693214 9.6401586175 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.089256552231362 @@ 4 2 -107.086393328944439 @@ 4 3 -107.013409372223876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6489 % Double Excitation Contribution (+/-): 0.8808 % / 2.4703 % ||T1||/||T2|| : 5.3704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.539550 | | 2 3 | 2 1 | 97 | | -0.366295 | | 3 2 | 1 1 | 65 | | 0.539555 | | 3 2 | 2 1 | 66 | | -0.366292 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008489 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015457 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018500 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030990 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012735 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024565 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.019941 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009662 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007638 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014403 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007491 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017158 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022474 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028038 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008141 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011492 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018087 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021029 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013697 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.016086 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007702 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008192 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009625 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009816 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012124 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020034 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008817 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016518 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012492 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009970 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010651 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.014616 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.015895 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016909 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018929 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010361 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011694 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011124 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013099 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011584 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013668 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014402 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017158 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.028038 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011492 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021029 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.016086 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007702 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.007817 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008851 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.010065 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.011225 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010752 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012308 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008109 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009059 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007445 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008813 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008192 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009625 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008927 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007680 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008771 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009168 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.012119 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.012923 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009970 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010651 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014616 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.015895 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016909 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018929 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010361 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011694 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011125 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013099 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011584 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013668 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008845 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011153 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012264 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017838 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008153 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011894 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014223 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008134 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009729 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008927 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007680 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008489 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015457 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018500 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030990 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.012734 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024565 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.019941 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009662 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007490 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008845 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011153 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.017838 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008153 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014223 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009729 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007817 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008851 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010065 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.011225 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010751 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012308 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008109 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009059 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007445 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008813 | | 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007391 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008771 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.009168 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.012119 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.012922 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007638 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009816 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012124 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.020035 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008817 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016519 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.012492 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022474 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.012264 | | 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007391 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008141 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018087 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011894 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.013697 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.008134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.196620 Printed all double excitations greater than 0.007322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5361 % Double Excitation Contribution (+/-): 0.9164 % / 2.5475 % ||T1||/||T2|| : 5.2791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.548539 | | 2 3 | 2 1 | 97 | | 0.362816 | | 3 2 | 1 1 | 65 | | 0.548539 | | 3 2 | 2 1 | 66 | | -0.362816 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008641 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016209 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019221 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031884 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.013127 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025141 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.020344 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009867 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007786 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014730 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007898 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017551 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023399 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028642 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008494 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011741 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018819 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021423 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014140 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.016337 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007827 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008110 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009528 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010529 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012591 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020330 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008951 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016566 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012438 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.010178 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.010863 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.014899 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.016188 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017230 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019277 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010529 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011882 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011318 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.013325 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011768 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013886 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.014730 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017551 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.028642 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011741 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021423 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.016337 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007827 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.007803 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.008822 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010031 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.011163 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010683 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.012218 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008054 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008989 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008736 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008110 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009528 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.009175 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007479 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008969 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009367 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.012375 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.013181 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010178 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010863 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014899 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.016188 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017230 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019277 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010529 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011882 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011318 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013325 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011768 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013886 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008859 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011203 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012589 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017814 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008199 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012253 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014155 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008213 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009575 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009175 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007479 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008641 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.016209 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019221 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.031884 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013127 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025141 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.020344 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009867 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.007898 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008859 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011203 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017814 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008199 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014155 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009575 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007803 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008822 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010031 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.011163 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010683 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012218 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008054 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008989 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008736 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008969 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.009367 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.012375 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.013181 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007785 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010529 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012591 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020330 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.008951 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016566 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.012438 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.023399 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012589 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008494 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018819 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012253 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.014140 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.007445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2734 % Double Excitation Contribution (+/-): 1.1413 % / 2.5853 % ||T1||/||T2|| : 5.0827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.413582 | | 2 3 | 2 1 | 97 | | 0.517703 | | 3 2 | 1 1 | 65 | | 0.414510 | | 3 2 | 2 1 | 66 | | 0.518914 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012353 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014836 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.024926 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.009657 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019082 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.016512 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011634 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.026450 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014235 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022322 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022939 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.012096 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.008651 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.014954 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.016273 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011837 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013701 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011247 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013305 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.015016 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017237 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.029356 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012060 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023436 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.018984 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009323 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.008630 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008124 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008370 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.010896 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011636 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013761 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015141 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007727 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008703 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010199 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008564 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010162 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011608 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014203 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.022887 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.008632 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.016236 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013670 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.008118 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.008548 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.011335 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.012212 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.009091 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.010050 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.013736 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.015218 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.015892 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.017964 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.010089 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.011470 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.010675 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.012631 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011220 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013274 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009301 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009474 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.009772 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008142 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008389 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.010920 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.011662 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013792 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015175 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.007744 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008723 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010221 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008583 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010185 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.008143 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.014608 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015748 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.023482 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.026535 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010861 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017037 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020035 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.012954 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.015243 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012325 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014803 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024870 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.009636 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019040 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.016475 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.026389 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.014574 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015711 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.026472 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010835 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019988 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.015207 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.008137 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.008569 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.011362 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.012240 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.009112 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.010074 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.013769 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.015254 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.015930 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.018006 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.010113 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.011497 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.010700 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.012660 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.009686 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.008234 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.009453 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.009750 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.008124 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.014982 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017195 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.029287 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012031 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023381 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.018940 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022272 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.023426 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.012068 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.008610 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.009664 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.014921 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016997 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.008215 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011810 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.012923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.007722 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= 0.354269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278437 7.576652 2 0.281302 7.654616 3 0.354290 9.640710 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.013389103415818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6548 % Double Excitation Contribution (+/-): 0.8791 % / 2.4661 % ||T1||/||T2|| : 5.3753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.539558 | | 2 3 | 2 1 | 97 | | -0.366332 | | 3 2 | 1 1 | 65 | | 0.539562 | | 3 2 | 2 1 | 66 | | -0.366330 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008487 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015428 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018470 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030953 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012720 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024550 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.019934 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009659 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007638 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014374 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007476 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017129 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022435 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027999 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008130 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011478 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018070 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021014 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013690 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.016078 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007700 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008190 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009622 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009802 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012109 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020014 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008808 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016511 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012489 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009954 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010634 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.014596 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.015877 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016891 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018911 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010352 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011686 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011118 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013091 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011579 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013663 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014374 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017128 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027999 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011478 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021014 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.016078 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007700 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.007808 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008841 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.010057 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.011216 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010744 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012299 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008104 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009055 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007442 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008809 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008190 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009622 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008921 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007678 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008753 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009149 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.012097 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.012902 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009954 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010634 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014596 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.015877 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016891 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018911 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010352 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011686 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011118 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013092 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011579 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013663 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008831 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011136 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012248 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017819 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008144 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011885 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014215 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008132 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009726 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008921 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007678 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008487 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015428 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018470 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030953 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.012720 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024550 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.019934 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009659 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007476 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008831 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011136 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.017819 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008144 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014215 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009726 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007807 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008841 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010057 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.011216 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010744 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012299 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008104 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009054 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007442 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008809 | | 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007386 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008753 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.009149 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.012097 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.012902 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007638 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009803 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012109 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.020015 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008808 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016512 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.012489 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022435 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.012248 | | 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007386 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008130 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018070 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011885 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.013689 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.008132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.196626 Printed all double excitations greater than 0.007316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5421 % Double Excitation Contribution (+/-): 0.9146 % / 2.5433 % ||T1||/||T2|| : 5.2839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.548569 | | 2 3 | 2 1 | 97 | | 0.362822 | | 3 2 | 1 1 | 65 | | 0.548569 | | 3 2 | 2 1 | 66 | | -0.362822 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008638 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016183 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019192 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031845 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.013113 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025126 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.020337 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009863 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007784 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014701 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007883 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017521 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023362 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028603 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008481 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011726 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018802 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021408 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014133 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.016331 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007823 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008107 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009525 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010515 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012576 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020310 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008942 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016557 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012435 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.010162 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.010847 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.014882 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.016171 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017214 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019261 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010522 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011874 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011311 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.013318 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011764 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013881 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.014701 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017521 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.028603 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011726 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021408 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.016331 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007824 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.007792 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.008811 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010021 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.011153 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010674 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.012209 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008048 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008984 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008732 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008107 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009525 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.009170 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007475 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008950 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009348 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.012355 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.013162 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010162 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010847 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014882 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.016171 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017214 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019261 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010522 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011874 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011311 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013318 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011764 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013881 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008844 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011187 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012570 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017794 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008191 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012242 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014147 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008209 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009572 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009170 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007475 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008638 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.016183 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019192 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.031845 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013113 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025126 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.020337 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009863 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.007883 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008844 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011187 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017794 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008191 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014147 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009572 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007792 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008811 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010021 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.011153 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010674 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012209 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008048 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008984 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008732 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008951 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.009348 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.012355 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.013162 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007784 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010515 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012576 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020310 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.008942 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016557 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.012435 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.023362 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012570 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008481 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018802 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012242 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.014133 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.196512 Printed all double excitations greater than 0.007438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2808 % Double Excitation Contribution (+/-): 1.1388 % / 2.5804 % ||T1||/||T2|| : 5.0879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.413633 | | 2 3 | 2 1 | 97 | | 0.517706 | | 3 2 | 1 1 | 65 | | 0.414558 | | 3 2 | 2 1 | 66 | | 0.518914 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012329 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014813 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.024891 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.009644 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019070 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.016506 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011608 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.026399 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014210 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022289 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022903 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.012079 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.008639 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.014944 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.016259 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011832 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013695 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011242 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013300 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.014994 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017210 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.029321 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012045 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023421 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.018977 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009318 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.008621 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008110 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008357 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.010883 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011622 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013747 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015127 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007721 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008698 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010193 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008561 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010159 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011582 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014178 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.022852 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.008620 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.016223 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013664 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.008103 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.008533 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.011319 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.012194 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.009077 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.010036 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.013722 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.015202 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.015878 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.017949 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.010082 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.011463 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.010668 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.012623 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011216 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013269 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009296 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009457 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.009756 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008128 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008376 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.010907 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.011648 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013778 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015161 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.007738 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008717 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010216 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008580 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010181 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.008140 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.014584 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015721 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.023448 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.026500 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010847 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017023 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020021 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.012947 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.015236 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012301 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014781 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024835 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.009623 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019028 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.016469 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.026339 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.014550 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015684 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.026438 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010822 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019974 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.015201 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.008122 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.008553 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.011346 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.012223 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.009099 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.010060 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.013754 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.015237 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.015915 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.017991 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.010106 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.011489 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.010693 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.012653 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.009678 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.008230 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.009436 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.009734 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.008121 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.014960 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017168 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.029252 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012017 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023366 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.018932 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022239 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.023393 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.012052 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.008601 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.009656 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.014911 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016982 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.008211 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011805 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.012917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.196246 Printed all double excitations greater than 0.007714 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= 0.281302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278559 7.579963 2 0.281462 7.658959 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= 0.281462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278560 7.580011 2 0.281463 7.659007 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 -107.086215358088140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7737 % Double Excitation Contribution (+/-): 0.8448 % / 2.3816 % ||T1||/||T2|| : 5.4768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.539800 | | 2 3 | 2 1 | 97 | | -0.366479 | | 3 2 | 1 1 | 65 | | 0.539801 | | 3 2 | 2 1 | 66 | | -0.366479 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008454 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014875 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017897 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030223 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012417 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024243 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.019829 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009596 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007632 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013735 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016476 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021686 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027186 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.007867 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011139 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017733 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020676 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013579 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.015971 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007634 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008146 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009578 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009465 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011769 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019585 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008630 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016324 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012430 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009593 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010306 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.014211 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.015524 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016549 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018585 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010202 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011542 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011002 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012975 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011515 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013598 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013735 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016476 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027186 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011139 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020676 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.015971 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007634 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.007533 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008599 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.009819 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.011002 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010548 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012112 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008001 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008957 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007374 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008741 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008146 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009579 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008804 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007639 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008281 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008744 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.011637 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.012492 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009593 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010306 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014211 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.015524 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016549 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018585 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010202 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011542 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011002 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012975 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011515 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013598 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008447 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010759 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011867 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017347 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.007951 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011684 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014010 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008070 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009668 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008804 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007639 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008454 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014875 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017897 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030223 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.012417 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024243 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.019829 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009596 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008447 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010759 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.017347 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.007951 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014010 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009668 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007533 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008599 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.009819 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.011002 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010548 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012112 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008001 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008957 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007374 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008741 | | 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007267 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008281 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008744 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.011637 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.012492 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007632 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009465 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011769 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019585 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008630 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016324 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.012430 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021686 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011867 | | 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007267 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.007867 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017733 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011684 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.013579 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.008070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.196747 Printed all double excitations greater than 0.007185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6632 % Double Excitation Contribution (+/-): 0.8785 % / 2.4583 % ||T1||/||T2|| : 5.3823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.548865 | | 2 3 | 2 1 | 97 | | 0.362982 | | 3 2 | 1 1 | 65 | | 0.548865 | | 3 2 | 2 1 | 66 | | -0.362982 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008604 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015697 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018651 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031115 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012813 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024814 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.020230 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009800 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007778 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014059 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007560 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016864 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022592 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027781 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008208 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011381 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018455 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021064 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014019 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.016222 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007757 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008062 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009480 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010256 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012278 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019892 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008773 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016370 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012375 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009790 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.010509 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.014487 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.015808 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016863 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018927 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010368 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011727 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011192 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.013199 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011699 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013816 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.014059 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016864 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.027781 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011381 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021064 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.016222 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007757 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.007514 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.008566 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.009780 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010936 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010474 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.012019 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007943 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008885 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008663 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008062 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009480 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.009071 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007437 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008463 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008930 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.011883 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.012740 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009790 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010509 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014487 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.015808 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016863 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018927 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010368 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011727 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011192 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013199 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011699 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013816 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008468 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010822 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012184 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017330 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008002 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012038 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013942 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008145 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009514 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009071 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007437 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008604 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.015697 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018651 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.031115 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012813 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024814 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.020230 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009800 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.007560 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008468 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010822 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017330 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008002 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013942 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009514 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007514 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008566 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.009780 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.010936 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010474 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012019 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007943 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008885 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008663 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008463 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008930 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.011883 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.012740 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007778 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010256 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012278 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019892 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.008773 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016370 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.012375 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.022592 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012184 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008208 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018455 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012038 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.014019 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.196635 Printed all double excitations greater than 0.007307 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278567 7.580199 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 -107.089111481417433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7776 % Double Excitation Contribution (+/-): 0.8436 % / 2.3788 % ||T1||/||T2|| : 5.4802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.539811 | | 2 3 | 2 1 | 97 | | -0.366496 | | 3 2 | 1 1 | 65 | | 0.539812 | | 3 2 | 2 1 | 66 | | -0.366496 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008453 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014858 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017879 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030198 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012405 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024230 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.019824 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009593 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007631 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013715 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016456 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021660 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027161 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.007857 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011128 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017720 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020666 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013574 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.015967 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007632 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008144 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009576 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009454 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011758 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019569 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008625 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016316 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012427 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009582 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010295 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.014200 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.015513 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016538 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018573 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010198 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011537 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010997 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012970 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011512 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013595 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013715 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016456 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027161 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011128 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020666 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.015967 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007632 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.007527 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008591 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.009812 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.010995 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010541 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012105 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007997 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008954 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007371 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008739 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008144 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009576 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008800 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007638 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008269 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008731 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.011625 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.012480 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009582 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010295 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.014200 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.015513 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016538 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018574 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010198 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011537 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010997 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012970 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011512 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013595 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008436 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010748 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011853 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017334 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.007945 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011676 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014005 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008067 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009666 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008800 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007638 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008453 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014858 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017879 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030198 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.012405 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024230 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.019824 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009593 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008436 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010748 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.017334 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.007945 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014005 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009666 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007527 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008591 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.009812 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.010995 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010541 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012105 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007997 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008954 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007371 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008739 | | 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007265 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008269 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008731 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.011625 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.012480 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007631 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009454 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011758 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019569 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008625 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016316 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.012427 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021660 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011854 | | 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007265 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.007857 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017720 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011676 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.013574 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.008067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.196751 Printed all double excitations greater than 0.007180 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9824892127 Total MP2 energy: -107.3572755289 Total CC2 energy: -107.3622668860 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2005291 | 5.45667 | 44011.044 | 91.26 | | ^1A1 | 2 | 0.2470740 | 6.72323 | 54226.478 | 91.48 | | ^1A1 | 3 | 0.2508449 | 6.82584 | 55054.091 | 90.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1993206 | 5.42379 | 43745.813 | 96.63 | | ^3A1 | 2 | 0.2436545 | 6.63018 | 53475.979 | 97.01 | | ^3A1 | 3 | 0.2463812 | 6.70437 | 54074.414 | 96.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1846700 | 5.02513 | 40530.375 | 91.04 | | ^1B1 | 2 | 0.2634766 | 7.16956 | 57826.439 | 91.43 | | ^1B1 | 3 | 0.2664149 | 7.24952 | 58471.321 | 91.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1843249 | 5.01574 | 40454.634 | 96.66 | | ^3B1 | 2 | 0.2627432 | 7.14961 | 57665.464 | 96.77 | | ^3B1 | 3 | 0.2643656 | 7.19375 | 58021.548 | 96.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1846700 | 5.02513 | 40530.375 | 91.04 | | ^1B2 | 2 | 0.2634766 | 7.16956 | 57826.439 | 91.43 | | ^1B2 | 3 | 0.2664149 | 7.24952 | 58471.321 | 91.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1843249 | 5.01574 | 40454.634 | 96.66 | | ^3B2 | 2 | 0.2627432 | 7.14961 | 57665.464 | 96.77 | | ^3B2 | 3 | 0.2643656 | 7.19375 | 58021.548 | 96.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2470742 | 6.72323 | 54226.516 | 91.13 | | ^1A2 | 2 | 0.2482973 | 6.75651 | 54494.948 | 91.39 | | ^1A2 | 3 | 0.3137747 | 8.53824 | 68865.578 | 90.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2463794 | 6.70432 | 54074.017 | 96.87 | | ^3A2 | 2 | 0.2481069 | 6.75133 | 54453.167 | 96.74 | | ^3A2 | 3 | 0.3136624 | 8.53519 | 68840.936 | 96.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1617378133 2 ^1A1 -107.1151928692 3 ^1A1 -107.1114219891 1 ^3A1 -107.1629462932 2 ^3A1 -107.1186123933 3 ^3A1 -107.1158857270 1 ^1B1 -107.1775969088 2 ^1B1 -107.0987902394 3 ^1B1 -107.0958519440 1 ^3B1 -107.1779420102 2 ^3B1 -107.0995236983 3 ^3B1 -107.0979012576 1 ^1B2 -107.1775969088 2 ^1B2 -107.0987902394 3 ^1B2 -107.0958519440 1 ^3B2 -107.1779420102 2 ^3B2 -107.0995236983 3 ^3B2 -107.0979012576 1 ^1A2 -107.1151926968 2 ^1A2 -107.1139696300 3 ^1A2 -107.0484922223 1 ^3A2 -107.1158875353 2 ^3A2 -107.1141599981 3 ^3A2 -107.0486044991 Total SCF energy: -106.9824892127 Total RSTAR energy: -107.3622668860 Total CCSD energy: -107.3560669242 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2421937 | 6.59043 | 53155.380 | 95.14 | | ^1A1 | 2 | 0.2834103 | 7.71199 | 62201.363 | 95.06 | | ^1A1 | 3 | 0.2977002 | 8.10083 | 65337.641 | 94.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2383361 | 6.48545 | 52308.719 | 98.35 | | ^3A1 | 2 | 0.2759686 | 7.50949 | 60568.113 | 98.49 | | ^3A1 | 3 | 0.2807478 | 7.63954 | 61617.018 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2246951 | 6.11427 | 49314.881 | 94.98 | | ^1B1 | 2 | 0.3012542 | 8.19754 | 66117.647 | 95.15 | | ^1B1 | 3 | 0.3051810 | 8.30440 | 66979.493 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2224262 | 6.05252 | 48816.907 | 98.32 | | ^3B1 | 2 | 0.2988043 | 8.13088 | 65579.966 | 98.39 | | ^3B1 | 3 | 0.3013224 | 8.19940 | 66132.620 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2246951 | 6.11427 | 49314.881 | 94.98 | | ^1B2 | 2 | 0.3012542 | 8.19754 | 66117.647 | 95.15 | | ^1B2 | 3 | 0.3051810 | 8.30440 | 66979.493 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2224262 | 6.05252 | 48816.907 | 98.32 | | ^3B2 | 2 | 0.2988043 | 8.13088 | 65579.966 | 98.39 | | ^3B2 | 3 | 0.3013224 | 8.19940 | 66132.620 | 98.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2834107 | 7.71200 | 62201.468 | 94.93 | | ^1A2 | 2 | 0.2846175 | 7.74484 | 62466.321 | 95.14 | | ^1A2 | 3 | 0.3583217 | 9.75043 | 78642.518 | 95.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2807459 | 7.63948 | 61616.600 | 98.41 | | ^3A2 | 2 | 0.2842856 | 7.73581 | 62393.484 | 98.34 | | ^3A2 | 3 | 0.3578045 | 9.73636 | 78529.005 | 98.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1138731920 2 ^1A1 -107.0726566570 3 ^1A1 -107.0583667263 1 ^3A1 -107.1177308599 2 ^3A1 -107.0800982920 3 ^3A1 -107.0753191286 1 ^1B1 -107.1313717933 2 ^1B1 -107.0548127538 3 ^1B1 -107.0508858979 1 ^3B1 -107.1336407283 2 ^3B1 -107.0572626106 3 ^3B1 -107.0547445346 1 ^1B2 -107.1313717933 2 ^1B2 -107.0548127538 3 ^1B2 -107.0508858979 1 ^3B2 -107.1336407283 2 ^3B2 -107.0572626106 3 ^3B2 -107.0547445346 1 ^1A2 -107.0726561821 2 ^1A2 -107.0714494229 3 ^1A2 -106.9977452443 1 ^3A2 -107.0753210351 2 ^3A2 -107.0717812888 3 ^3A2 -106.9982624456 Total SCF energy: -106.9824892127 Total RSTAR energy: -107.3560669242 Total CC3 energy: -107.3676786936 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2363783 | 6.43218 | 51879.042 | 90.24 | | ^1A1 | 2 | 0.2803097 | 7.62762 | 61520.874 | 90.88 | | ^1A1 | 3 | 0.2904568 | 7.90373 | 63747.891 | 89.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2338515 | 6.36342 | 51324.467 | 96.31 | | ^3A1 | 2 | 0.2747077 | 7.47518 | 60291.360 | 96.93 | | ^3A1 | 3 | 0.2785669 | 7.58019 | 61138.369 | 96.78 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2199261 | 5.98449 | 48268.205 | 90.23 | | ^1B1 | 2 | 0.2972707 | 8.08915 | 65243.372 | 90.68 | | ^1B1 | 3 | 0.3020955 | 8.22044 | 66302.294 | 90.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2185517 | 5.94709 | 47966.546 | 96.43 | | ^3B1 | 2 | 0.2957137 | 8.04678 | 64901.652 | 96.60 | | ^3B1 | 3 | 0.2989542 | 8.13496 | 65612.852 | 96.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2199261 | 5.98449 | 48268.205 | 90.23 | | ^1B2 | 2 | 0.2972707 | 8.08915 | 65243.372 | 90.68 | | ^1B2 | 3 | 0.3020955 | 8.22044 | 66302.294 | 90.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2185517 | 5.94709 | 47966.546 | 96.43 | | ^3B2 | 2 | 0.2957137 | 8.04678 | 64901.652 | 96.60 | | ^3B2 | 3 | 0.2989542 | 8.13496 | 65612.852 | 96.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2803088 | 7.62759 | 61520.668 | 90.54 | | ^1A2 | 2 | 0.2815969 | 7.66264 | 61803.366 | 90.72 | | ^1A2 | 3 | 0.3545954 | 9.64903 | 77824.701 | 90.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2785672 | 7.58020 | 61138.436 | 96.78 | | ^3A2 | 2 | 0.2814633 | 7.65901 | 61774.061 | 96.66 | | ^3A2 | 3 | 0.3542896 | 9.64071 | 77757.576 | 96.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1313003826 2 ^1A1 -107.0873689659 3 ^1A1 -107.0772219289 1 ^3A1 -107.1338272136 2 ^3A1 -107.0929710402 3 ^3A1 -107.0891117869 1 ^1B1 -107.1477525688 2 ^1B1 -107.0704080138 3 ^1B1 -107.0655832114 1 ^3B1 -107.1491270259 2 ^3B1 -107.0719650054 3 ^3B1 -107.0687245382 1 ^1B2 -107.1477525688 2 ^1B2 -107.0704080138 3 ^1B2 -107.0655832114 1 ^3B2 -107.1491270259 2 ^3B2 -107.0719650054 3 ^3B2 -107.0687245382 1 ^1A2 -107.0873699029 2 ^1A2 -107.0860818375 3 ^1A2 -107.0130832618 1 ^3A2 -107.0891114814 2 ^3A2 -107.0862153581 3 ^3A2 -107.0133891034 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 54123.811 13583.174 Date and time (Linux) : Thu Jan 23 11:18:47 2020 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 2 minutes 11 seconds Total wall time used in DALTON: 3 hours 46 minutes 26 seconds Date and time (Linux) : Thu Jan 23 11:18:47 2020 Host name : nazare073.cluster