************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 21:03:05 2020 Host name : nazare077.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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 0.43151503 Isotope 1 3 : 0.00000000 0.00000000 -1.16848497 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1684849719 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4315150281 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 : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.673121 0.000000 1.000000 0.000000 IC 3.673121 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 137588.43 MHz ( 4.589456 cm-1) @ Nuclear repulsion energy : 16.875000000000 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 0.37818034 0.96123848 3.20634643 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 4.10 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 -26.384945 -2.863850 -1.394912 -0.560677 -0.179567 -0.105248 Huckel EWMO eigenvalues for symmetry : 2 -0.744626 -0.115374 Huckel EWMO eigenvalues for symmetry : 3 -0.744626 -0.115374 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:03:07 2020 Host name : nazare077.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.14 seconds WALL time used in FORMSUP is 0.56 seconds @ 1 -105.898922426 3.18D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.941562 @ MULPOP Li 0.83; F -0.83; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.219687645 7.39D-01 -3.21D-01 4 1 1 0 Virial theorem: -V/T = 1.973104 @ MULPOP Li 0.45; F -0.45; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -106.260752984 3.26D-01 -4.11D-02 4 1 1 0 Virial theorem: -V/T = 1.965002 @ MULPOP Li 0.41; F -0.41; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.270622327 1.26D-01 -9.87D-03 4 1 1 0 Virial theorem: -V/T = 1.970836 @ MULPOP Li 0.34; F -0.34; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.273428398 4.18D-02 -2.81D-03 4 1 1 0 Virial theorem: -V/T = 1.970190 @ MULPOP Li 0.33; F -0.33; ----------------------------------------------------------------------------- @ 6 -106.273994637 9.57D-03 -5.66D-04 4 1 1 0 Virial theorem: -V/T = 1.970370 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 7 -106.274018167 2.11D-03 -2.35D-05 4 1 1 0 Virial theorem: -V/T = 1.970362 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 8 -106.274018988 5.63D-04 -8.21D-07 4 1 1 0 Virial theorem: -V/T = 1.970373 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 9 -106.274019038 8.18D-05 -4.94D-08 4 1 1 0 Virial theorem: -V/T = 1.970369 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 10 -106.274019039 1.28D-05 -1.24D-09 4 1 1 0 Virial theorem: -V/T = 1.970370 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 11 -106.274019039 2.03D-06 -2.11D-11 4 1 1 0 Virial theorem: -V/T = 1.970370 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 12 -106.274019039 4.13D-07 -6.96D-13 4 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -106.274019038882 4.13D-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 -26.15597178 -2.60681236 -1.34923088 -0.43600367 0.01282279 0.04271290 0.07511377 0.13830760 0.17590793 0.18841293 0.21385868 0.34940577 0.43925675 0.45287141 0.47950635 0.50390173 0.56641705 0.74209754 0.89364199 0.99339864 1.01149480 1.08801565 1.20674004 1.27350674 2 B1 -0.63759528 0.03634081 0.13095097 0.18982175 0.35001860 0.46270130 0.50380578 0.54838662 0.73606922 0.99006831 1.18403678 1.26980942 1.35537664 1.37854902 1.39777243 1.70970539 2.09897777 2.68930172 3.52312882 4.10161077 4.81916564 3 B2 -0.63759528 0.03634081 0.13095097 0.18982175 0.35001860 0.46270130 0.50380578 0.54838662 0.73606922 0.99006831 1.18403678 1.26980942 1.35537664 1.37854902 1.39777243 1.70970539 2.09897777 2.68930172 3.52312882 4.10161077 4.81916564 4 A2 0.17590793 0.47950635 0.50390173 1.01149480 1.20674004 1.27350674 1.33352264 1.98933190 2.57494278 4.89477830 6.08831583 11.92139379 12.00767943 15.23261536 15.55217318 31.95536211 E(LUMO) : 0.01282279 au (symmetry 1) - E(HOMO) : -0.43600367 au (symmetry 1) ------------------------------------------ gap : 0.44882646 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.553 0.912 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.274019038882 @ Nuclear repulsion: 16.875000000000 @ Electronic energy: -123.149019038882 @ Final gradient norm: 0.000000412923 Date and time (Linux) : Wed Jan 22 21:03:07 2020 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0006 -0.9826 0.1918 0.0183 -0.0137 0.0169 -0.0364 2 Li :s -0.0010 -0.1496 -0.3158 0.5526 -0.1210 0.0363 0.1055 3 Li :s -0.0027 -0.0946 -0.0863 -0.2092 -15.3932 11.6318 -39.3923 4 Li :s -0.0041 -0.0915 -0.0998 0.3819 26.5388 -27.8771 66.1074 5 Li :s 0.0001 0.0030 0.0034 -0.0181 -3.5851 2.9748 -6.1397 6 Li :pz -0.0003 -0.0759 -0.1096 0.3021 -0.0012 0.0027 -0.0121 7 Li :pz -0.0028 0.2364 0.1498 -0.1281 -0.3494 -3.1997 -1.3896 8 Li :pz -0.0001 0.0073 0.0039 -0.0365 -0.1692 -1.1843 -1.1539 9 Li :pz 0.0000 -0.0014 -0.0008 0.0050 0.5224 1.4144 0.6983 10 Li :dxx 0.0003 0.0081 0.0111 -0.0292 0.0341 0.0473 0.0717 11 Li :dyy 0.0003 0.0081 0.0111 -0.0292 0.0341 0.0473 0.0717 12 Li :dzz 0.0000 0.0045 -0.0007 0.0056 -0.0313 -0.3597 -0.1340 13 Li :dxx 0.0008 0.0251 0.0176 0.0085 -0.0932 0.6852 -0.0640 14 Li :dyy 0.0008 0.0251 0.0176 0.0085 -0.0932 0.6852 -0.0640 15 Li :dzz 0.0007 0.0246 0.0208 0.0202 0.0421 1.2793 0.3170 16 Li :dxx 0.0006 0.0141 0.0155 -0.0516 -2.8748 3.2161 -7.2118 17 Li :dyy 0.0006 0.0141 0.0155 -0.0516 -2.8748 3.2161 -7.2118 18 Li :dzz 0.0006 0.0143 0.0137 -0.0766 -2.8914 3.0813 -7.2667 19 Li :fxxz 0.0002 -0.0196 -0.0125 0.0155 0.0126 0.1612 0.0444 20 Li :fyyz 0.0002 -0.0196 -0.0125 0.0155 0.0126 0.1612 0.0444 21 Li :fzzz 0.0002 -0.0183 -0.0142 0.0206 -0.0008 0.0831 0.0032 22 Li :fxxz 0.0002 -0.0177 -0.0125 0.0139 0.0499 0.3469 0.1810 23 Li :fyyz 0.0002 -0.0177 -0.0125 0.0139 0.0499 0.3469 0.1810 24 Li :fzzz 0.0002 -0.0171 -0.0119 0.0089 0.0535 0.3558 0.1879 25 Li :g500 -0.0000 -0.0004 0.0002 -0.0026 0.0063 -0.0021 0.0113 26 Li :g500 -0.0000 -0.0008 0.0004 -0.0051 0.0125 -0.0042 0.0227 27 Li :g500 -0.0000 -0.0005 0.0004 -0.0058 -0.0024 -0.0735 -0.0222 28 Li :g500 -0.0000 -0.0004 0.0002 -0.0026 0.0063 -0.0021 0.0113 29 Li :g500 -0.0000 -0.0005 0.0004 -0.0058 -0.0024 -0.0735 -0.0222 30 Li :g500 0.0000 0.0002 -0.0000 -0.0034 -0.0100 -0.0784 -0.0382 31 F :s -1.0018 0.0082 0.0080 0.0003 0.0000 0.0027 0.0012 32 F :s -0.0091 -0.2954 -0.9127 0.1358 0.0141 -0.0143 -0.0201 33 F :s -0.0005 -0.0050 0.0016 -0.0109 -0.0030 -0.0409 -0.0289 34 F :s 0.0032 0.0439 -0.0102 -0.0178 -0.0330 -0.0026 -0.1193 35 F :s 0.0046 0.0536 -0.0190 -0.0450 0.4600 2.8256 1.7319 36 F :pz -0.0002 0.1876 -0.1046 -0.9743 0.0697 -0.0524 -0.0912 37 F :pz 0.0010 0.0262 0.0102 -0.0498 -0.0103 0.0681 -0.0266 38 F :pz -0.0008 -0.0895 0.0241 0.1305 0.0434 -0.3012 0.0982 39 F :pz -0.0002 -0.0499 0.0108 -0.0580 -0.0718 -0.4841 -0.3698 46 F :dxx -0.0000 0.0020 -0.0029 -0.0155 -0.0093 -0.0394 -0.0407 47 F :dyy -0.0000 0.0020 -0.0029 -0.0155 -0.0093 -0.0394 -0.0407 48 F :dzz 0.0001 0.0031 -0.0037 -0.0197 -0.0077 -0.0172 -0.0437 52 F :fxxz 0.0000 0.0055 0.0008 -0.0148 -0.0041 0.0212 -0.0125 53 F :fyyz 0.0000 0.0055 0.0008 -0.0148 -0.0041 0.0212 -0.0125 54 F :fzzz 0.0000 0.0078 0.0005 -0.0166 -0.0045 0.0217 -0.0123 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0050 -0.0000 0.0375 0.0382 -0.0113 0.1257 -0.2403 2 Li :s -0.0286 -0.0000 0.1498 0.2721 -0.1445 0.4118 -0.3324 3 Li :s -21.4589 -0.0000 41.6044 48.8913 30.1027 -64.5787 -6.7195 4 Li :s 53.7982 0.0000 -75.1576 -68.9098 -89.2913 89.2956 25.3353 5 Li :s -3.6732 -0.0000 4.7821 4.3312 4.2109 -4.3375 -1.1375 6 Li :pz 0.0286 0.0000 -0.0498 0.0050 -0.0058 -0.0792 -0.0068 7 Li :pz 7.4134 0.0000 -1.9716 6.3708 -16.8739 -9.6897 5.5465 8 Li :pz 2.8803 0.0000 -0.5073 2.5023 -3.1989 -1.7259 0.0742 9 Li :pz -1.1805 0.0000 0.1448 -0.7863 0.7922 0.4180 0.0091 10 Li :dxx -0.0174 0.4244 0.2399 -0.2890 0.2252 -0.4741 0.0701 11 Li :dyy -0.0174 -0.4244 0.2399 -0.2890 0.2252 -0.4741 0.0701 12 Li :dzz 0.5257 0.0000 -0.6270 1.0287 -1.1296 -1.0744 1.1881 13 Li :dxx -2.0377 -1.9068 -0.3775 -0.3568 3.6688 3.7779 -0.1408 14 Li :dyy -2.0377 1.9068 -0.3775 -0.3568 3.6688 3.7779 -0.1408 15 Li :dzz -1.6280 -0.0000 2.6646 -3.5883 3.2720 3.1862 -4.1743 16 Li :dxx -6.1781 0.9256 9.2263 7.6230 11.3181 -11.1591 -3.5770 17 Li :dyy -6.1781 -0.9256 9.2263 7.6230 11.3181 -11.1591 -3.5770 18 Li :dzz -6.7563 -0.0000 7.9408 8.5507 11.7793 -10.7942 -2.7740 19 Li :fxxz -0.3716 0.0093 0.1511 -0.3320 0.7936 0.1448 0.3297 20 Li :fyyz -0.3716 -0.0093 0.1511 -0.3320 0.7936 0.1448 0.3297 21 Li :fzzz -0.1993 -0.0000 0.0736 -0.1184 0.4241 0.0183 0.1796 22 Li :fxxz -0.8168 -0.0237 0.1560 -0.7524 1.8823 1.2977 -1.0369 23 Li :fyyz -0.8168 0.0237 0.1560 -0.7524 1.8823 1.2977 -1.0369 24 Li :fzzz -0.8256 -0.0000 0.2409 -0.8658 1.8382 0.9327 0.0213 25 Li :g500 0.0421 0.1448 0.0704 -0.0488 -0.0323 -0.1575 -0.0718 26 Li :g500 0.0842 -0.0000 0.1408 -0.0975 -0.0645 -0.3150 -0.1436 27 Li :g500 0.1073 0.1452 -0.0925 0.1977 -0.1745 -0.4171 0.3489 28 Li :g500 0.0421 -0.1448 0.0704 -0.0488 -0.0323 -0.1575 -0.0718 29 Li :g500 0.1073 -0.1452 -0.0925 0.1977 -0.1745 -0.4171 0.3489 30 Li :g500 0.0802 0.0000 -0.1673 0.2643 -0.1757 -0.2907 0.4613 31 F :s -0.0110 0.0000 -0.0068 0.0018 0.0238 0.0244 -0.0311 32 F :s -0.1170 0.0000 -0.0286 -0.0545 -0.0560 -0.0068 -0.1431 33 F :s 0.1414 0.0000 0.0846 0.0022 -0.3345 -0.3873 0.4948 34 F :s -0.0375 0.0000 0.2366 0.0174 -0.1873 -1.4438 2.7374 35 F :s -6.7767 -0.0000 0.5741 -5.8471 15.8109 13.7685 -14.2659 36 F :pz -0.0089 -0.0000 0.0542 -0.1418 -0.1031 0.0180 -0.0572 37 F :pz -0.1939 0.0000 0.0530 -0.0174 0.4125 -0.0272 0.1399 38 F :pz 0.8472 -0.0000 -0.2389 0.1186 -1.7784 0.1087 -0.5389 39 F :pz 1.0419 0.0000 -0.3144 1.2292 -2.4178 -1.5833 0.0365 40 F :dxx 0.0037 0.0002 0.0029 -0.0004 -0.0092 -0.0088 0.0117 41 F :dyy 0.0037 -0.0002 0.0029 -0.0004 -0.0092 -0.0088 0.0117 42 F :dzz 0.0039 0.0000 0.0016 -0.0014 -0.0101 -0.0119 0.0117 43 F :dxx 0.0108 0.0005 0.0066 0.0015 -0.0264 -0.0285 0.0381 44 F :dyy 0.0108 -0.0005 0.0066 0.0015 -0.0264 -0.0285 0.0381 45 F :dzz 0.0104 0.0000 0.0055 -0.0011 -0.0224 -0.0310 0.0383 46 F :dxx 0.1206 0.0005 0.0935 0.0263 -0.3161 -0.5230 0.8068 47 F :dyy 0.1206 -0.0005 0.0935 0.0263 -0.3161 -0.5230 0.8068 48 F :dzz 0.0692 -0.0000 0.1097 -0.0062 -0.2061 -0.5245 0.8235 52 F :fxxz -0.0631 -0.0006 0.0151 0.0032 0.1345 -0.0183 0.0328 53 F :fyyz -0.0631 0.0006 0.0151 0.0032 0.1345 -0.0183 0.0328 54 F :fzzz -0.0644 0.0000 0.0164 0.0032 0.1368 -0.0154 0.0345 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1329 0.0020 -0.0220 -0.0196 -0.0471 0.0038 -0.0000 2 Li :px 0.1787 0.1158 -0.3186 -0.1074 0.5042 -3.2222 0.0000 3 Li :px -0.0070 0.7460 -2.4407 1.0713 2.6048 -0.1609 0.0000 4 Li :px 0.0013 -1.4011 1.2491 -0.4326 -0.8160 0.0344 -0.0000 5 Li :dxz -0.0349 0.1096 0.0703 0.9241 -0.1613 -1.1111 0.0000 6 Li :dxz 0.0407 -0.2174 -1.0161 -3.9500 2.6671 3.2252 0.0000 7 Li :dxz -0.0136 0.1144 0.5575 1.8031 -0.6484 -0.7486 0.0000 8 Li :fxxx -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 -0.0857 9 Li :fxyy -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 0.2571 10 Li :fxzz -0.0246 0.0330 -0.0824 0.0602 0.2044 0.0449 0.0000 11 Li :fxxx -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 0.2654 12 Li :fxyy -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 -0.7962 13 Li :fxzz -0.0116 -0.0430 0.1278 -0.1273 -0.2598 -0.8587 -0.0000 14 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 -0.0046 15 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 0.0139 16 Li :g500 -0.0044 0.0310 0.0425 0.3100 -0.0975 -0.4725 0.0000 17 F :px -0.9102 0.0439 0.1217 -0.0964 0.2060 -0.0336 0.0000 18 F :px -0.0087 0.0287 -0.0656 0.0795 0.1222 0.3917 0.0000 19 F :px 0.0439 -0.1254 0.2825 -0.3692 -0.5076 -1.6486 -0.0000 20 F :px -0.0143 -0.1568 0.4724 -0.0255 -1.2194 3.5441 -0.0000 23 F :dxz 0.0281 0.0067 -0.0324 0.0030 0.0643 0.0340 0.0000 27 F :fxxx -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 0.0025 28 F :fxyy -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 -0.0075 29 F :fxzz -0.0135 0.0129 -0.0251 0.0367 0.0509 0.1559 0.0000 Orbital 8 9 10 11 1 Li :px 0.1033 -0.2777 0.0389 0.0376 2 Li :px -1.1678 -7.6320 -15.0547 8.2584 3 Li :px 1.2626 -1.9896 -0.2225 -0.2790 4 Li :px -0.3511 0.5061 0.0225 0.0854 5 Li :dxz 1.8833 -0.0198 -3.6827 -0.9354 6 Li :dxz -8.3286 -5.2439 4.3825 9.5207 7 Li :dxz 1.5119 0.6855 -0.7183 -0.9881 8 Li :fxxx -0.0028 0.0996 0.4310 -0.5406 9 Li :fxyy -0.0028 0.0996 0.4310 -0.5406 10 Li :fxzz 0.2157 -0.4998 -0.6247 0.5326 11 Li :fxxx -0.0606 1.0539 1.2348 -0.4620 12 Li :fxyy -0.0606 1.0539 1.2348 -0.4620 13 Li :fxzz -0.6009 0.4924 0.0764 -0.3604 14 Li :g500 0.5832 0.2754 -0.8866 -0.6579 15 Li :g500 0.5832 0.2754 -0.8866 -0.6579 16 Li :g500 0.6034 0.0931 -1.1332 -0.7341 17 F :px 0.2195 0.3103 -0.0480 0.3208 18 F :px 0.3635 -0.1355 0.3142 -0.0721 19 F :px -1.5804 0.5761 -1.3754 0.5142 20 F :px 1.2009 5.2894 12.0530 -5.5827 21 F :dxz -0.0016 0.0074 0.0088 -0.0135 22 F :dxz -0.0095 -0.0036 -0.0098 0.0377 23 F :dxz -0.0219 -0.1699 -0.2652 0.4628 27 F :fxxx 0.1560 -0.0394 0.1486 -0.0719 28 F :fxyy 0.1560 -0.0394 0.1486 -0.0719 29 F :fxzz 0.1601 -0.0421 0.1557 -0.0862 30 F :g500 0.0004 0.0053 0.0071 -0.0125 31 F :g500 0.0004 0.0053 0.0071 -0.0125 32 F :g500 0.0002 0.0048 0.0070 -0.0129 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1329 0.0020 -0.0220 -0.0196 -0.0471 0.0038 -0.0000 2 Li :py 0.1787 0.1158 -0.3186 -0.1074 0.5042 -3.2222 0.0000 3 Li :py -0.0070 0.7460 -2.4407 1.0713 2.6048 -0.1609 0.0000 4 Li :py 0.0013 -1.4011 1.2491 -0.4326 -0.8160 0.0344 -0.0000 5 Li :dyz -0.0349 0.1096 0.0703 0.9241 -0.1613 -1.1111 0.0000 6 Li :dyz 0.0407 -0.2174 -1.0161 -3.9500 2.6671 3.2252 0.0000 7 Li :dyz -0.0136 0.1144 0.5575 1.8031 -0.6484 -0.7486 0.0000 8 Li :fxxy -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 0.2571 9 Li :fyyy -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 -0.0857 10 Li :fyzz -0.0246 0.0330 -0.0824 0.0602 0.2044 0.0449 -0.0000 11 Li :fxxy -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 -0.7962 12 Li :fyyy -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 0.2654 13 Li :fyzz -0.0116 -0.0430 0.1278 -0.1273 -0.2598 -0.8587 -0.0000 14 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 0.0139 15 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 -0.0046 16 Li :g500 -0.0044 0.0310 0.0425 0.3100 -0.0975 -0.4725 0.0000 17 F :py -0.9102 0.0439 0.1217 -0.0964 0.2060 -0.0336 0.0000 18 F :py -0.0087 0.0287 -0.0656 0.0795 0.1222 0.3917 0.0000 19 F :py 0.0439 -0.1254 0.2825 -0.3692 -0.5076 -1.6486 -0.0000 20 F :py -0.0143 -0.1568 0.4724 -0.0255 -1.2194 3.5441 -0.0000 23 F :dyz 0.0281 0.0067 -0.0324 0.0030 0.0643 0.0340 -0.0000 27 F :fxxy -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 -0.0075 28 F :fyyy -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 0.0025 29 F :fyzz -0.0135 0.0129 -0.0251 0.0367 0.0509 0.1559 -0.0000 Orbital 8 9 10 11 1 Li :py 0.1033 -0.2777 0.0389 0.0376 2 Li :py -1.1678 -7.6320 -15.0547 8.2584 3 Li :py 1.2626 -1.9896 -0.2225 -0.2790 4 Li :py -0.3511 0.5061 0.0225 0.0854 5 Li :dyz 1.8833 -0.0198 -3.6827 -0.9354 6 Li :dyz -8.3286 -5.2439 4.3825 9.5207 7 Li :dyz 1.5119 0.6855 -0.7183 -0.9881 8 Li :fxxy -0.0028 0.0996 0.4310 -0.5406 9 Li :fyyy -0.0028 0.0996 0.4310 -0.5406 10 Li :fyzz 0.2157 -0.4998 -0.6247 0.5326 11 Li :fxxy -0.0606 1.0539 1.2348 -0.4620 12 Li :fyyy -0.0606 1.0539 1.2348 -0.4620 13 Li :fyzz -0.6009 0.4924 0.0764 -0.3604 14 Li :g500 0.5832 0.2754 -0.8866 -0.6579 15 Li :g500 0.5832 0.2754 -0.8866 -0.6579 16 Li :g500 0.6034 0.0931 -1.1332 -0.7341 17 F :py 0.2195 0.3103 -0.0480 0.3208 18 F :py 0.3635 -0.1355 0.3142 -0.0721 19 F :py -1.5804 0.5761 -1.3754 0.5142 20 F :py 1.2009 5.2894 12.0530 -5.5827 21 F :dyz -0.0016 0.0074 0.0088 -0.0135 22 F :dyz -0.0095 -0.0036 -0.0098 0.0377 23 F :dyz -0.0219 -0.1699 -0.2652 0.4628 27 F :fxxy 0.1560 -0.0394 0.1486 -0.0719 28 F :fyyy 0.1560 -0.0394 0.1486 -0.0719 29 F :fyzz 0.1601 -0.0421 0.1557 -0.0862 30 F :g500 0.0004 0.0053 0.0071 -0.0125 31 F :g500 0.0004 0.0053 0.0071 -0.0125 32 F :g500 0.0002 0.0048 0.0070 -0.0129 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8489 1.7183 -0.8141 3.0499 0.0034 0.0000 -0.0053 2 Li :dxy 3.8137 -8.0572 3.4756 -11.4143 -1.0274 -0.0000 0.5428 3 Li :dxy -1.8513 1.6547 -0.6947 1.4218 0.1136 0.0000 -0.0566 4 Li :fxyz -0.0186 -0.2210 -0.4851 0.0194 -0.8001 0.0000 1.5648 5 Li :fxyz 0.0473 0.5806 1.2148 -0.0363 0.3987 -0.0000 -0.9897 6 Li :g500 -0.2896 0.6150 -0.2493 1.0637 0.2213 -0.2887 -0.0252 7 Li :g500 -0.2896 0.6150 -0.2493 1.0637 0.2213 0.2887 -0.0252 8 Li :g500 -0.2903 0.5889 -0.3094 1.0985 -0.5863 0.0000 -0.2676 9 F :dxy -0.0004 -0.0028 -0.0011 0.0050 -0.0171 0.0000 0.0102 10 F :dxy -0.0011 0.0036 0.0164 0.0105 0.0278 0.0000 -0.0023 11 F :dxy -0.0011 0.0445 0.1408 0.0293 0.4015 -0.0000 -0.0997 13 F :fxyz 0.0012 -0.0073 -0.0147 -0.0144 -0.0168 -0.0000 0.0289 14 F :g500 -0.0002 -0.0017 -0.0033 0.0012 -0.0135 0.0003 0.0051 15 F :g500 -0.0002 -0.0017 -0.0033 0.0012 -0.0135 -0.0003 0.0051 16 F :g500 -0.0001 -0.0022 -0.0030 0.0020 -0.0141 -0.0000 0.0052 Orbital 8 9 10 1 Li :dxy -0.9216 -0.9980 0.1067 2 Li :dxy 9.8495 -1.1384 2.3183 3 Li :dxy -0.9515 0.0971 -0.2111 4 Li :fxyz -0.2140 -1.3675 0.1918 5 Li :fxyz 0.0937 0.4973 -0.1464 6 Li :g500 -1.0794 0.2039 -0.2617 7 Li :g500 -1.0794 0.2039 -0.2617 8 Li :g500 -1.1342 -0.2271 -0.3306 9 F :dxy 0.0068 -0.0074 -0.0435 10 F :dxy 0.0295 0.1945 0.0033 11 F :dxy 0.1809 1.9543 -0.0514 12 F :fxyz -0.0063 0.0029 -0.0896 13 F :fxyz 0.0108 -0.0096 1.1012 14 F :g500 -0.0024 -0.0364 -0.0277 15 F :g500 -0.0024 -0.0364 -0.0277 16 F :g500 -0.0013 -0.0338 -0.0355 Total CPU time used in SIRIUS : 2.66 seconds Total wall time used in SIRIUS : 0.94 seconds Date and time (Linux) : Wed Jan 22 21:03:07 2020 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1560 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.6068 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster MP2 energy : -106.5633154080257441 Iter. 1: Coupled cluster CC2 energy : -106.5631818332490894 Iter. 2: Coupled cluster CC2 energy : -106.5661449584169986 Iter. 3: Coupled cluster CC2 energy : -106.5672552641564153 Iter. 4: Coupled cluster CC2 energy : -106.5672892531053293 Iter. 5: Coupled cluster CC2 energy : -106.5673063073822107 Iter. 6: Coupled cluster CC2 energy : -106.5673945746909084 Iter. 7: Coupled cluster CC2 energy : -106.5674036425754849 Iter. 8: Coupled cluster CC2 energy : -106.5673986179008637 Iter. 9: Coupled cluster CC2 energy : -106.5673985516211530 Iter. 10: Coupled cluster CC2 energy : -106.5673983369403288 Iter. 11: Coupled cluster CC2 energy : -106.5673981770615057 Iter. 12: Coupled cluster CC2 energy : -106.5673982505248603 Iter. 13: Coupled cluster CC2 energy : -106.5673982413608627 CC2 energy converged to within 0.10D-07 is -106.567398241361 Final 2-norm of the CC vector function: 1.33161319D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2740190389 Total MP2 energy: -106.5633154080 Total CC2 energy: -106.5673982414 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 37954 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1750784442 4.7641268120 2 0.2480026720 6.7484959926 3 0.2783320172 7.5737994575 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.392319797162656 @@ 1 2 -106.319395569370826 @@ 1 3 -106.289066224177887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0636 % Double Excitation Contribution : 7.9364 % ||T1||/||T2|| : 3.4059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.707006 | | 1 1 | 3 2 | 59 | | -0.567396 | | 1 1 | 7 2 | 63 | | -0.209022 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.060529 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.112583 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.080901 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.059681 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.066535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.191900 Printed all double excitations greater than 0.056343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0117 % Double Excitation Contribution : 7.9883 % ||T1||/||T2|| : 3.3939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.834034 | | 1 1 | 4 2 | 60 | | 0.413512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.073517 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.075668 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.087477 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.076648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.191845 Printed all double excitations greater than 0.056527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2527 % Double Excitation Contribution : 7.7473 % ||T1||/||T2|| : 3.4508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.640639 | | 1 1 | 3 2 | 59 | | 0.616417 | | 1 1 | 6 2 | 62 | | 0.227207 | | 1 1 | 7 2 | 63 | | 0.237411 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.066755 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.056085 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.061969 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.060643 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.081877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.192097 Printed all double excitations greater than 0.055668 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1685853260 4.5874400777 2 0.2460447756 6.6952189213 3 0.2766227587 7.5272881681 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.398812915370783 @@ 1 2 -106.321353465777264 @@ 1 3 -106.290775482664756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0243 % Double Excitation Contribution (+/-): 0.6216 % / 1.3540 % ||T1||/||T2|| : 7.0439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.702464 | | 1 1 | 3 2 | 59 | | -0.595282 | | 1 1 | 7 2 | 63 | | -0.261401 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.029215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198014 Printed all double excitations greater than 0.028112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3586 % Double Excitation Contribution (+/-): 0.7332 % / 1.9082 % ||T1||/||T2|| : 6.0712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.839829 | | 1 1 | 4 2 | 60 | | 0.435230 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.036120 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.040694 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.040808 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.038154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.197341 Printed all double excitations greater than 0.032505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9916 % Double Excitation Contribution (+/-): 0.8047 % / 2.2037 % ||T1||/||T2|| : 5.6780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.680963 | | 1 1 | 3 2 | 59 | | 0.607576 | | 1 1 | 6 2 | 62 | | 0.220551 | | 1 1 | 7 2 | 63 | | 0.259210 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.064813 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.047591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196969 Printed all double excitations greater than 0.034690 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2433654019 6.6223094552 2 0.3130850583 8.5194778107 3 0.3524159572 9.5897260143 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.324032839434722 @@ 2 2 -106.254313183100862 @@ 2 3 -106.214982284115351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1305 % Double Excitation Contribution : 7.8695 % ||T1||/||T2|| : 3.4216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.816983 | | 2 1 | 2 2 | 33 | | 0.462089 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.075328 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.082068 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.083457 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.073279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.191969 Printed all double excitations greater than 0.056105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8806 % Double Excitation Contribution : 8.1194 % ||T1||/||T2|| : 3.3639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.469003 | | 2 1 | 2 2 | 33 | | 0.786442 | | 2 1 | 4 2 | 35 | | 0.261663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.079839 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.067785 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.070373 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.080918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.191709 Printed all double excitations greater than 0.056989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3704 % Double Excitation Contribution : 7.6296 % ||T1||/||T2|| : 3.4795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.937049 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.076423 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.084252 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.091100 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.082813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.192219 Printed all double excitations greater than 0.055243 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2426383342 6.6025249348 2 0.3123596800 8.4997392632 3 0.3518565434 9.5745035881 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.324759907203386 @@ 2 2 -106.255038561396518 @@ 2 3 -106.215541698004287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3214 % Double Excitation Contribution (+/-): 0.7066 % / 1.9720 % ||T1||/||T2|| : 6.0277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.832266 | | 2 1 | 2 2 | 33 | | 0.481531 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.036217 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040421 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.042422 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.037419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1863 % Double Excitation Contribution (+/-): 0.7487 % / 2.0650 % ||T1||/||T2|| : 5.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.493906 | | 2 1 | 2 2 | 33 | | 0.800143 | | 2 1 | 4 2 | 35 | | 0.277415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.038922 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034739 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.033709 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.036829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.033548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3791 % Double Excitation Contribution (+/-): 0.7065 % / 1.9144 % ||T1||/||T2|| : 6.0955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.960711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.037674 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.041804 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.044964 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.041598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197362 Printed all double excitations greater than 0.032378 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2433654019 6.6223094552 2 0.3130850583 8.5194778107 3 0.3524159572 9.5897260143 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.324032839434722 @@ 3 2 -106.254313183100891 @@ 3 3 -106.214982284115337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1305 % Double Excitation Contribution : 7.8695 % ||T1||/||T2|| : 3.4216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.816983 | | 3 1 | 2 2 | 33 | | 0.462089 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.075328 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.082068 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.083457 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.073279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.191969 Printed all double excitations greater than 0.056105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8806 % Double Excitation Contribution : 8.1194 % ||T1||/||T2|| : 3.3639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.469003 | | 3 1 | 2 2 | 33 | | 0.786442 | | 3 1 | 4 2 | 35 | | 0.261663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.079839 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.067785 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.070373 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.080918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.191709 Printed all double excitations greater than 0.056989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3704 % Double Excitation Contribution : 7.6296 % ||T1||/||T2|| : 3.4795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.937049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.076423 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.084252 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.091100 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.082813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.192219 Printed all double excitations greater than 0.055243 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2426383342 6.6025249348 2 0.3123596800 8.4997392632 3 0.3518565434 9.5745035881 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.324759907203401 @@ 3 2 -106.255038561396546 @@ 3 3 -106.215541698004287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3214 % Double Excitation Contribution (+/-): 0.7066 % / 1.9720 % ||T1||/||T2|| : 6.0277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.832266 | | 3 1 | 2 2 | 33 | | 0.481531 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.036217 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040421 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.042422 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.037419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1863 % Double Excitation Contribution (+/-): 0.7487 % / 2.0650 % ||T1||/||T2|| : 5.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.493906 | | 3 1 | 2 2 | 33 | | 0.800143 | | 3 1 | 4 2 | 35 | | 0.277415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.038922 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034739 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.033709 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.036829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.033548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3791 % Double Excitation Contribution (+/-): 0.7065 % / 1.9144 % ||T1||/||T2|| : 6.0955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.960711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.037674 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.041804 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.044964 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.041598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197362 Printed all double excitations greater than 0.032378 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3455547842 9.4030239998 2 0.4452390614 12.1155711642 3 0.4465431360 12.1510568397 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.221843457112300 @@ 4 2 -106.122159179992408 @@ 4 3 -106.120855105371746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2540 % Double Excitation Contribution : 7.7460 % ||T1||/||T2|| : 3.4511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.947909 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.081305 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.090275 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.092236 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.058693 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.081953 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.058693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192098 Printed all double excitations greater than 0.055663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4486 % Double Excitation Contribution : 7.5514 % ||T1||/||T2|| : 3.4989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.582688 | | 2 3 | 2 1 | 65 | | 0.319161 | | 3 2 | 1 1 | 33 | | 0.582688 | | 3 2 | 2 1 | 34 | | 0.319161 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.015550 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.024517 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.020971 | | 4 1 1 1 | 10 5 1 2 | 10 61 | 23606 | 0.011179 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.015568 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.018401 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.012395 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022634 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.016844 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017573 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.035044 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.026373 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043220 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.034603 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.030340 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025849 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.015128 | | 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | -0.014148 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013878 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.016228 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.016402 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.012996 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.016869 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020519 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.046668 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.017430 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.051698 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.014274 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.053235 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.046692 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015738 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.031138 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.023409 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037984 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030646 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.026461 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022847 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.014098 | | 2 1 3 1 | 22 5 1 2 | 85 61 | 23681 | -0.012184 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.012295 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.022416 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.026006 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.025918 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.022400 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.012159 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.014312 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.014642 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.011550 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.046668 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.017430 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.051698 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.014274 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.053235 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017573 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035044 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.026373 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.043220 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034603 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.030340 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025849 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.015128 | | 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.014148 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013878 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.022416 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.026006 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.025918 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.022400 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012159 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.018401 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.012395 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022634 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.016228 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016402 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.012996 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.046692 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024517 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.020971 | | 3 2 2 2 | 14 6 1 1 | 46 118 | 29000 | 0.011179 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.015568 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.015550 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016844 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015738 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.031138 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.023409 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.037984 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030646 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.026461 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022847 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.014098 | | 2 2 3 2 | 27 6 1 1 | 90 118 | 29044 | -0.012184 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012295 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.016869 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020519 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.014312 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014642 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192300 Printed all double excitations greater than 0.010992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5451 % Double Excitation Contribution : 7.4549 % ||T1||/||T2|| : 3.5233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.586339 | | 2 3 | 2 1 | 65 | | 0.314581 | | 3 2 | 1 1 | 33 | | -0.586339 | | 3 2 | 2 1 | 34 | | -0.314581 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.015658 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.024692 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.021116 | | 4 1 1 1 | 10 5 1 2 | 10 61 | 23606 | -0.011253 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.015673 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.015986 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.011559 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021784 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016960 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.015613 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.034278 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.026264 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043280 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.034798 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.030501 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.026014 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | 0.015228 | | 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | 0.014236 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013968 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.015859 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016070 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012771 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.015986 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.019933 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.047054 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.017577 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.052115 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014398 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.053655 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.047040 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.015613 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.031089 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.023464 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038180 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.030889 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.026716 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.023060 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | 0.014228 | | 2 1 3 1 | 22 5 1 2 | 85 61 | 23681 | 0.012316 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012406 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.022134 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.025686 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.025574 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.022077 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011981 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.014156 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.014564 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011474 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.047054 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.017577 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.052115 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.014398 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.053655 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015613 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.034278 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.026264 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.043280 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034798 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.030501 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026014 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.015228 | | 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.014236 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013968 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.022134 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.025686 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.025574 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.022077 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011981 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015986 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.011559 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021784 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.015859 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016070 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.012771 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.047040 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024692 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.021116 | | 3 2 2 2 | 14 6 1 1 | 46 118 | 29000 | 0.011253 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.015673 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.015658 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016960 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015613 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.031089 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.023464 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.038180 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030889 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.026716 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.023060 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.014228 | | 2 2 3 2 | 27 6 1 1 | 90 118 | 29044 | -0.012316 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012406 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015986 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.019933 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.014156 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014564 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192401 Printed all double excitations greater than 0.010921 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3460402200 9.4162333793 2 0.4436121326 12.0713001808 3 0.4464131008 12.1475184031 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.221358021331127 @@ 4 2 -106.123786108745222 @@ 4 3 -106.120985140528589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2387 % Double Excitation Contribution (+/-): 0.7554 % / 2.0059 % ||T1||/||T2|| : 5.9342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.973432 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.040340 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.045140 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.047462 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.042288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197219 Printed all double excitations greater than 0.033234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0797 % Double Excitation Contribution (+/-): 1.0364 % / 1.8839 % ||T1||/||T2|| : 5.7657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.586881 | | 2 3 | 2 1 | 65 | | 0.337269 | | 3 2 | 1 1 | 33 | | 0.586881 | | 3 2 | 2 1 | 34 | | 0.337269 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007814 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011462 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012318 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.009810 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.010541 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007490 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007826 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008170 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011430 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.006905 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.008467 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007653 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.016929 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.013018 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021542 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017361 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.015262 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013013 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.007615 | | 3 1 2 1 | 22 5 1 2 | 54 61 | (-) 23650 | 0.007135 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006990 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.008506 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008622 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.006873 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.007356 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008043 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010309 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.020909 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.023412 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.007914 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.008740 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.023393 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.025949 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007090 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.007149 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.024564 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.026726 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.021808 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.023450 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.010739 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.014968 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009858 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011529 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016879 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018913 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014276 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015373 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.012372 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.013312 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.010835 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011503 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.006846 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.007098 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009500 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.011759 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.011504 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.013642 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.012386 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.013619 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.010991 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011781 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.006994 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.007492 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007233 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007693 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.020909 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.023412 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007914 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008740 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.023393 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.025949 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007090 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007149 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.024564 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.026726 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007653 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.016929 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013018 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021542 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017361 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.015262 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013013 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.007615 | | 4 2 1 2 | 11 7 2 1 | 27 119 | (-) 29075 | 0.007135 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006990 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009500 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.011759 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.011504 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.013642 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.012386 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.013619 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010991 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011781 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008170 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011430 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.008506 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008622 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006873 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.006846 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.021808 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.023450 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011462 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012318 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.009810 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.010541 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.007490 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.007826 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010739 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009858 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.016879 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008043 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.010835 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007814 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.006905 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008467 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.014968 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011529 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018913 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015373 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.013312 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011503 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.007098 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.007356 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010309 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.007492 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007693 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014276 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.006994 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.012372 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.197058 Printed all double excitations greater than 0.006836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9738 % Double Excitation Contribution (+/-): 1.0718 % / 1.9545 % ||T1||/||T2|| : 5.6608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.599649 | | 2 3 | 2 1 | 65 | | 0.322678 | | 3 2 | 1 1 | 33 | | -0.599649 | | 3 2 | 2 1 | 34 | | -0.322678 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.008006 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011745 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.012625 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.010046 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.010796 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.007670 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.008014 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.008966 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011285 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.007072 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008672 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.008927 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017907 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013523 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.022219 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.017831 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.015658 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013336 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | -0.007805 | | 3 1 2 1 | 22 5 1 2 | 54 61 | (-) 23650 | -0.007308 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.007158 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.008227 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008355 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007427 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008119 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010105 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.021506 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.024056 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.008145 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008986 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.024055 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.026643 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007284 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007360 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.025233 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.027430 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.022365 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.024050 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.007037 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011331 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015512 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010323 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011900 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.017579 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019431 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.014829 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015754 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.012792 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.013597 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011176 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011755 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | 0.007090 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | -0.007255 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.009125 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.011348 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.011109 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.013168 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011956 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.013112 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010560 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011321 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.007165 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007234 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007352 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.021506 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.024056 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.008145 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008986 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.024055 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.026643 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007284 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007360 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.025233 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.027430 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008927 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.017907 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013523 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.022219 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017831 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.015658 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013336 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.007805 | | 4 2 1 2 | 11 7 2 1 | 27 119 | (-) 29075 | 0.007308 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007158 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009125 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.011348 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.011109 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.013168 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.011956 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.013112 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010560 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011321 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008966 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011285 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.008227 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008355 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.007090 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.022365 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.024050 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011745 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012625 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.010046 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.010796 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.007670 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.008014 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.011331 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010323 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.017579 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008119 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011176 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.008006 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.007072 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008672 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007037 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.015512 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011900 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.019431 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015754 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.013597 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011755 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.007255 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.007427 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010105 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.007165 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007352 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014829 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.012792 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.006958 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -106.5673982413608627 Iter. 1: Coupled cluster CCSD energy : -106.5561780822499145 Iter. 2: Coupled cluster CCSD energy : -106.5588193652355784 Iter. 3: Coupled cluster CCSD energy : -106.5603557023149079 Iter. 4: Coupled cluster CCSD energy : -106.5601235270039524 Iter. 5: Coupled cluster CCSD energy : -106.5599668233607389 Iter. 6: Coupled cluster CCSD energy : -106.5599607106966999 Iter. 7: Coupled cluster CCSD energy : -106.5599556918165547 Iter. 8: Coupled cluster CCSD energy : -106.5599548549055555 Iter. 9: Coupled cluster CCSD energy : -106.5599573624780874 Iter. 10: Coupled cluster CCSD energy : -106.5599572436404401 Iter. 11: Coupled cluster CCSD energy : -106.5599573934921693 Iter. 12: Coupled cluster CCSD energy : -106.5599575366061913 Iter. 13: Coupled cluster CCSD energy : -106.5599575118385758 Iter. 14: Coupled cluster CCSD energy : -106.5599574586138232 Iter. 15: Coupled cluster CCSD energy : -106.5599574415324611 Iter. 16: Coupled cluster CCSD energy : -106.5599574523277511 Iter. 17: Coupled cluster CCSD energy : -106.5599574521929043 CCSD energy converged to within 0.10D-07 is -106.559957452193 Final 2-norm of the CC vector function: 3.93000287D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2740190389 Total RSTAR energy: -106.5673982414 Total CCSD energy: -106.5599574522 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 37954 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2022379147 5.5031735993 2 0.2796515828 7.6097066657 3 0.3148811705 8.5683525097 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.357719537473187 @@ 1 2 -106.280305869348240 @@ 1 3 -106.245076281740239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1220 % Double Excitation Contribution : 4.8780 % ||T1||/||T2|| : 4.4159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.685460 | | 1 1 | 3 2 | 59 | | -0.588870 | | 1 1 | 6 2 | 62 | | -0.195509 | | 1 1 | 7 2 | 63 | | -0.238736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.065759 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.057600 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.050003 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.053660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195061 Printed all double excitations greater than 0.044173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2959 % Double Excitation Contribution : 4.7041 % ||T1||/||T2|| : 4.5009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.815169 | | 1 1 | 4 2 | 60 | | 0.457144 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.057727 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.061773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.195239 Printed all double excitations greater than 0.043378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6034 % Double Excitation Contribution : 4.3966 % ||T1||/||T2|| : 4.6631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.690463 | | 1 1 | 3 2 | 59 | | 0.570067 | | 1 1 | 6 2 | 62 | | 0.244654 | | 1 1 | 7 2 | 63 | | 0.255114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.051065 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.052565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.195554 Printed all double excitations greater than 0.041936 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1857621459 5.0548451246 2 0.2740666224 7.4577321603 3 0.3126941872 8.5088416672 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.374195306260887 @@ 1 2 -106.285890829829626 @@ 1 3 -106.247263265028479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7115 % Double Excitation Contribution (+/-): 0.3360 % / 0.9525 % ||T1||/||T2|| : 8.7528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.664250 | | 1 1 | 3 2 | 59 | | -0.612583 | | 1 1 | 7 2 | 63 | | -0.302298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.005799 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006574 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (+) 3656 | -0.004734 | | 1 1 1 1 | 8 3 2 1 | 64 3 | (+) 2019 | 0.005252 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | 0.005990 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.007213 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.006446 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008069 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007261 | | 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.004934 | | 1 1 1 1 | 3 15 2 1 | 59 15 | (-) 1726 | -0.004568 | | 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | -0.005422 | | 1 1 1 1 | 3 23 2 1 | 59 23 | (-) 1734 | 0.004873 | | 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.005189 | | 1 1 1 1 | 3 25 2 1 | 59 25 | (-) 1736 | 0.004779 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.004887 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.004905 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.008644 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.016065 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.022341 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.013368 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.012222 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.005599 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | 0.006595 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.009920 | | 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.004930 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.008662 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.012353 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.019557 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011954 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.011079 | | 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | 0.004760 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | -0.006475 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.008945 | | 1 1 1 1 | 33 3 2 2 | 89 59 | (-) 3975 | 0.004784 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.007065 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.005572 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.007987 | | 1 1 1 1 | 18 7 2 2 | 74 63 | (-) 2764 | -0.005364 | | 1 1 1 1 | 21 7 2 2 | 77 63 | (-) 2989 | 0.005048 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.004772 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.008303 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.010864 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.006773 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.008195 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.011688 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.015166 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.010196 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.012584 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.009364 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.012112 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.008522 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.010829 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.005527 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.007530 | | 2 1 2 1 | 14 1 1 2 | 126 57 | (+) 7932 | -0.004604 | | 2 1 2 1 | 14 1 1 2 | 126 57 | (-) 7932 | -0.005619 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005876 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.007100 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.010096 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.005779 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.007227 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.010454 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014376 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.008650 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.011005 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.008947 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.011864 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007592 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009880 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.006467 | | 2 1 2 1 | 14 3 1 2 | 126 59 | (+) 7934 | 0.004543 | | 2 1 2 1 | 14 3 1 2 | 126 59 | (-) 7934 | 0.005528 | | 2 1 2 1 | 17 3 1 2 | 129 59 | (-) 8315 | 0.005277 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.004871 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.007134 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.004833 | | 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | 0.006161 | | 2 1 2 1 | 10 7 1 2 | 122 63 | (-) 7444 | 0.004617 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.004772 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.008303 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.010864 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.006773 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.008195 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.011688 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.015166 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.010196 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.012584 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.009364 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.012112 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.008522 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.010829 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.005527 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.007530 | | 3 1 3 1 | 14 1 1 2 | 157 57 | (+) 12303 | -0.004604 | | 3 1 3 1 | 14 1 1 2 | 157 57 | (-) 12303 | -0.005619 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005876 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.007100 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.010096 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.005779 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.007227 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.010454 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014376 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.008650 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.011005 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.008947 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.011864 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007592 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009880 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.006467 | | 3 1 3 1 | 14 3 1 2 | 157 59 | (+) 12305 | 0.004543 | | 3 1 3 1 | 14 3 1 2 | 157 59 | (-) 12305 | 0.005528 | | 3 1 3 1 | 17 3 1 2 | 160 59 | (-) 12779 | 0.005277 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.004871 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.007134 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.004833 | | 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | 0.006161 | | 3 1 3 1 | 10 7 1 2 | 153 63 | (-) 11691 | 0.004617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.004540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5364 % Double Excitation Contribution (+/-): 0.3517 % / 1.1118 % ||T1||/||T2|| : 8.2053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.791819 | | 1 1 | 4 2 | 60 | | 0.481331 | | 1 1 | 6 2 | 62 | | -0.231800 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.025421 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.028872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4712 % Double Excitation Contribution (+/-): 0.3606 % / 1.1683 % ||T1||/||T2|| : 8.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.731186 | | 1 1 | 3 2 | 59 | | 0.542286 | | 1 1 | 6 2 | 62 | | 0.229905 | | 1 1 | 7 2 | 63 | | 0.274789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.032546 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.031529 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024729 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2728343333 7.4241998681 2 0.3461843003 9.4201540032 3 0.3812942902 10.3755454280 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.287123118929799 @@ 2 2 -106.213773151882449 @@ 2 3 -106.178663161982016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4212 % Double Excitation Contribution : 4.5788 % ||T1||/||T2|| : 4.5651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.779176 | | 2 1 | 2 2 | 33 | | 0.526858 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.043268 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.053258 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.056895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4295 % Double Excitation Contribution : 4.5705 % ||T1||/||T2|| : 4.5694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.554960 | | 2 1 | 2 2 | 33 | | 0.738775 | | 2 1 | 4 2 | 35 | | 0.290317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.051106 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.053027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3757 % Double Excitation Contribution : 4.6243 % ||T1||/||T2|| : 4.5414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.941328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.050396 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.064309 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.070159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043009 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2705610926 7.3623418436 2 0.3445191633 9.3748433208 3 0.3795376672 10.3277452854 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.289396359571384 @@ 2 2 -106.215438288870942 @@ 2 3 -106.180419784953585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5323 % Double Excitation Contribution (+/-): 0.3316 % / 1.1361 % ||T1||/||T2|| : 8.1935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.775285 | | 2 1 | 2 2 | 33 | | 0.548533 | | 2 1 | 4 2 | 35 | | 0.208549 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.026316 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.028321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4952 % Double Excitation Contribution (+/-): 0.3498 % / 1.1550 % ||T1||/||T2|| : 8.0904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.584775 | | 2 1 | 2 2 | 33 | | 0.730591 | | 2 1 | 4 2 | 35 | | 0.304717 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.024565 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.026279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5027 % Double Excitation Contribution (+/-): 0.3457 % / 1.1517 % ||T1||/||T2|| : 8.1108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.951708 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.024917 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.031581 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.034840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024473 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2728343333 7.4241998681 2 0.3461843003 9.4201540032 3 0.3812942902 10.3755454280 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.287123118929799 @@ 3 2 -106.213773151882435 @@ 3 3 -106.178663161981888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4212 % Double Excitation Contribution : 4.5788 % ||T1||/||T2|| : 4.5651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.779176 | | 3 1 | 2 2 | 33 | | 0.526858 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.043268 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.053258 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.056895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4295 % Double Excitation Contribution : 4.5705 % ||T1||/||T2|| : 4.5694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.554960 | | 3 1 | 2 2 | 33 | | 0.738775 | | 3 1 | 4 2 | 35 | | 0.290317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.051106 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.053027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3757 % Double Excitation Contribution : 4.6243 % ||T1||/||T2|| : 4.5414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.941328 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.050396 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.064309 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.070159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043009 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2705610926 7.3623418436 2 0.3445191633 9.3748433208 3 0.3795376672 10.3277452854 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.289396359571370 @@ 3 2 -106.215438288870942 @@ 3 3 -106.180419784953457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5323 % Double Excitation Contribution (+/-): 0.3316 % / 1.1361 % ||T1||/||T2|| : 8.1935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.775285 | | 3 1 | 2 2 | 33 | | 0.548533 | | 3 1 | 4 2 | 35 | | 0.208549 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.026316 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.028321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4952 % Double Excitation Contribution (+/-): 0.3498 % / 1.1550 % ||T1||/||T2|| : 8.0904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.584775 | | 3 1 | 2 2 | 33 | | 0.730591 | | 3 1 | 4 2 | 35 | | 0.304717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.024565 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.026279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5027 % Double Excitation Contribution (+/-): 0.3457 % / 1.1517 % ||T1||/||T2|| : 8.1108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.951708 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.024917 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.031581 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.034840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024473 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3761822204 10.2364389313 2 0.4779727842 13.0063010723 3 0.4796096244 13.0508417617 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.183775231827099 @@ 4 2 -106.081984668010108 @@ 4 3 -106.080347827744674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4196 % Double Excitation Contribution : 4.5804 % ||T1||/||T2|| : 4.5642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.960562 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.052396 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.064690 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.069516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195366 Printed all double excitations greater than 0.042804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6251 % Double Excitation Contribution : 4.3749 % ||T1||/||T2|| : 4.6752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.550827 | | 2 3 | 2 1 | 65 | | 0.370081 | | 3 2 | 1 1 | 33 | | 0.550827 | | 3 2 | 2 1 | 34 | | 0.370081 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.009701 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.009635 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.009635 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.009701 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.012018 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018368 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015834 | | 4 1 1 1 | 10 5 1 2 | 10 61 | 23606 | 0.008476 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012342 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008751 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.015620 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.011258 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021148 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013346 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.008527 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.010204 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.021802 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.017005 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.030394 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.026023 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024674 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.022282 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.012881 | | 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | -0.012862 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.009600 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012706 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.016575 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.017359 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.014580 | | 3 1 2 1 | 8 7 1 2 | 40 63 | 23824 | -0.008936 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.013682 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.009480 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017753 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.020640 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.008669 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.025293 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.030678 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.031603 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.008851 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.018284 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.014217 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.024664 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.021270 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019312 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017617 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.010883 | | 2 1 3 1 | 22 5 1 2 | 85 61 | 23681 | -0.009659 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009898 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.013929 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.017419 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020370 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020164 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.011774 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010456 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.013461 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.014121 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.011617 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.020640 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.008669 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.025293 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.030678 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.010204 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.021802 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.017005 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.030394 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.026023 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024674 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.022282 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.012881 | | 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.012862 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.009600 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012706 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.013929 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.017419 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.020370 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.020164 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011774 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010456 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015620 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.011258 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021148 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.016575 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017359 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014580 | | 4 2 1 2 | 13 9 1 1 | 13 121 | 29249 | -0.008936 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.031603 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018368 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.015834 | | 3 2 2 2 | 14 6 1 1 | 46 118 | 29000 | 0.008476 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012342 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.008751 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.012018 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013346 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.008527 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.008851 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.018284 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.014217 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.024664 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.021270 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019312 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017617 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.010883 | | 2 2 3 2 | 27 6 1 1 | 90 118 | 29044 | -0.009659 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009898 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.013682 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.009480 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.017753 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.013461 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014121 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.008367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7651 % Double Excitation Contribution : 4.2349 % ||T1||/||T2|| : 4.7553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.554819 | | 2 3 | 2 1 | 65 | | 0.366530 | | 3 2 | 1 1 | 33 | | -0.554819 | | 3 2 | 2 1 | 34 | | -0.366530 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.009790 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.009790 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.009790 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.009790 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012078 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018501 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.015942 | | 4 1 1 1 | 10 5 1 2 | 10 61 | 23606 | -0.008533 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.012428 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.008634 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.013135 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.010234 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.020054 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013427 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.008581 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.008794 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.020944 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.016740 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.030207 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.026062 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.024692 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.022360 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | 0.012934 | | 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | 0.012899 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.009638 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012766 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.016063 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016868 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014262 | | 3 1 2 1 | 8 7 1 2 | 40 63 | 23824 | 0.008740 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.013135 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.009201 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.017296 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.020811 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.008735 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.025505 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.030921 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.031833 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.008794 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018237 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.014218 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.024731 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.021384 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.019440 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.017753 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | 0.010968 | | 2 1 3 1 | 22 5 1 2 | 85 61 | 23681 | 0.009746 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009988 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.013864 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.017343 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.020242 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.019976 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011662 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010348 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.013261 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013965 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011527 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.020811 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.008735 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.025505 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.030921 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.008794 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.020944 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.016740 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.030207 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.026062 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024692 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.022360 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.012934 | | 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.012899 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.009638 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012766 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.013864 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.017343 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.020242 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019976 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011662 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010348 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.013135 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.010234 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020054 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.016063 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016868 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014262 | | 4 2 1 2 | 13 9 1 1 | 13 121 | 29249 | -0.008740 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.031833 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018501 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.015942 | | 3 2 2 2 | 14 6 1 1 | 46 118 | 29000 | 0.008533 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012428 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.008634 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.012078 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013427 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.008581 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.008794 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.018237 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.014218 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.024731 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.021384 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019440 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017753 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.010968 | | 2 2 3 2 | 27 6 1 1 | 90 118 | 29044 | -0.009746 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009988 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.013135 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.009201 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.017296 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.013261 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013965 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195719 Printed all double excitations greater than 0.008232 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3763080584 10.2398631574 2 0.4745881040 12.9141992397 3 0.4792150305 13.0401043148 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.183649393830237 @@ 4 2 -106.085369348182894 @@ 4 3 -106.080742421669768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4629 % Double Excitation Contribution (+/-): 0.3646 % / 1.1725 % ||T1||/||T2|| : 8.0035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.975903 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.026323 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.032804 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.035297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5281 % Double Excitation Contribution (+/-): 0.4165 % / 1.0554 % ||T1||/||T2|| : 8.1817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.541471 | | 2 3 | 2 1 | 65 | | 0.388088 | | 3 2 | 1 1 | 33 | | 0.541471 | | 3 2 | 2 1 | 34 | | 0.388088 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.005898 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007686 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009032 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006649 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007790 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.005270 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.006067 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.006783 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.005364 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010495 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006555 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.010137 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.008119 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.014706 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.012708 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012076 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010935 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.006322 | | 3 1 2 1 | 22 5 1 2 | 54 61 | (-) 23650 | 0.006324 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006250 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.008524 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008950 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007614 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005450 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005667 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008588 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008759 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.010235 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.010715 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.012527 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.013045 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015139 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.013431 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.015551 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.005125 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.008281 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.005128 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.006701 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.009432 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011837 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.008734 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.010348 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.007733 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009419 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007236 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008628 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.005334 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004860 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.005979 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.007499 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.007582 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.009341 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009119 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010825 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009106 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010635 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.005271 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006195 | | 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.005504 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.005490 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.006828 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005754 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007199 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005027 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006021 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008759 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010235 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.010715 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.012527 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013045 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015139 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.010137 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.008119 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.014706 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.012708 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012076 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010935 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.006322 | | 4 2 1 2 | 11 7 2 1 | 27 119 | (-) 29075 | 0.006324 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006250 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.005979 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.007499 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.007582 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.009341 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009119 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010825 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.009106 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010635 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.005271 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006195 | | 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.005504 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.006783 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.005364 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010495 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.008524 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008950 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007614 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.013431 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.015551 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007686 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009032 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006649 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007790 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.005270 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.006067 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.005125 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.005128 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009432 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005667 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007236 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005027 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.005898 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006555 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.008281 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.006701 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011837 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.010348 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009419 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008628 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.005334 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004860 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005450 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008588 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.006828 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007199 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006021 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.008734 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.005490 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.007733 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.004853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4737 % Double Excitation Contribution (+/-): 0.4282 % / 1.0981 % ||T1||/||T2|| : 8.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.560818 | | 2 3 | 2 1 | 65 | | 0.373241 | | 3 2 | 1 1 | 33 | | -0.560818 | | 3 2 | 2 1 | 34 | | -0.373241 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006118 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007956 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009350 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006879 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.008061 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.005456 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.006283 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.007699 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.005606 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010543 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006791 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.005144 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011023 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.008617 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015435 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.013237 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.012564 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011357 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | -0.006565 | | 3 1 2 1 | 22 5 1 2 | 54 61 | (-) 23650 | -0.006563 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006484 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.008346 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008757 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007382 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.005438 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005776 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008404 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.009066 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.010570 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.011092 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.012931 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013501 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.015642 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013898 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016092 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005537 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008673 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.005474 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.006998 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010016 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012300 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.009242 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.010735 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.008161 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009727 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007619 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008914 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | -0.005516 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.005017 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.005708 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.007160 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.007262 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.008922 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008729 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.010340 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.008700 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.010180 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.005045 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.005938 | | 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | -0.005279 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.005512 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.006569 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.005845 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006916 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005041 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005747 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009066 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010570 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.011092 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.012931 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013501 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015642 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005144 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011023 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.008617 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015435 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.013237 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012564 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011357 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.006565 | | 4 2 1 2 | 11 7 2 1 | 27 119 | (-) 29075 | 0.006563 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006484 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.005708 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.007160 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.007262 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.008922 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008729 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010340 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008700 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010180 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.005045 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.005938 | | 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.005279 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007699 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.005606 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010543 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.008346 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008757 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007382 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.013898 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.016092 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007956 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009350 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006879 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.008061 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.005456 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.006283 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.005537 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.005474 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010016 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005776 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007619 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005041 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006118 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006791 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.008673 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.006998 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012300 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.010735 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009727 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008914 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.005516 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005017 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005438 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008404 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.006569 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.006916 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.005747 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.009242 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.005512 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008161 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.004942 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -106.5599574521929043 Iter. 1: Coupled cluster CC3 energy : -106.5695785439047540 Iter. 2: Coupled cluster CC3 energy : -106.5690455235788505 Iter. 3: Coupled cluster CC3 energy : -106.5691519113460544 Iter. 4: Coupled cluster CC3 energy : -106.5692193615200409 Iter. 5: Coupled cluster CC3 energy : -106.5692355450968591 Iter. 6: Coupled cluster CC3 energy : -106.5692283191672232 Iter. 7: Coupled cluster CC3 energy : -106.5692319598781381 Iter. 8: Coupled cluster CC3 energy : -106.5692332090114860 Iter. 9: Coupled cluster CC3 energy : -106.5692326543128843 Iter. 10: Coupled cluster CC3 energy : -106.5692327550613925 Iter. 11: Coupled cluster CC3 energy : -106.5692327579604921 CC3 energy converged to within 0.10D-07 is -106.569232757960 Final 2-norm of the CC vector function: 1.25377266D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2740190389 Total RSTAR energy: -106.5599574522 Total CC3 energy: -106.5692327580 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 37954 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.314881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1993525360 5.4246584491 2 0.2780441081 7.5659650539 3 0.3137478458 8.5375131763 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.369880222004412 @@ 1 2 -106.291188649820583 @@ 1 3 -106.255484912190468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9158 % Double Excitation Contribution : 9.0842 % ||T1||/||T2|| : 3.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.669221 | | 1 1 | 3 2 | 59 | | -0.578166 | | 1 1 | 6 2 | 62 | | -0.190825 | | 1 1 | 7 2 | 63 | | -0.235191 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.115026 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.091823 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.065134 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.083757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.190700 Printed all double excitations greater than 0.060280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6112 % Double Excitation Contribution : 8.3888 % ||T1||/||T2|| : 3.3046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.795884 | | 1 1 | 4 2 | 60 | | 0.453760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.063894 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.072534 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.090158 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.081014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.191427 Printed all double excitations greater than 0.057927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2041 % Double Excitation Contribution : 7.7959 % ||T1||/||T2|| : 3.4391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.677993 | | 1 1 | 3 2 | 59 | | 0.559018 | | 1 1 | 6 2 | 62 | | 0.240293 | | 1 1 | 7 2 | 63 | | 0.252421 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.058635 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.059370 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.069036 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.083304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.192046 Printed all double excitations greater than 0.055842 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= 0.313748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199354 5.424697 2 0.278044 7.565963 3 0.313749 8.537535 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.255484111591940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9158 % Double Excitation Contribution : 9.0842 % ||T1||/||T2|| : 3.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.669220 | | 1 1 | 3 2 | 59 | | -0.578166 | | 1 1 | 6 2 | 62 | | -0.190826 | | 1 1 | 7 2 | 63 | | -0.235192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.115025 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.091821 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.065133 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.083759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.190700 Printed all double excitations greater than 0.060280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6112 % Double Excitation Contribution : 8.3888 % ||T1||/||T2|| : 3.3046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.795884 | | 1 1 | 4 2 | 60 | | 0.453762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.063893 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.072535 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.090158 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.081014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.191427 Printed all double excitations greater than 0.057927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2069 % Double Excitation Contribution : 7.7931 % ||T1||/||T2|| : 3.4397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.678010 | | 1 1 | 3 2 | 59 | | 0.559034 | | 1 1 | 6 2 | 62 | | 0.240286 | | 1 1 | 7 2 | 63 | | 0.252410 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.058608 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.059351 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.069023 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.083275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.192049 Printed all double excitations greater than 0.055832 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= 0.278044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199413 5.426294 2 0.278072 7.566724 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.291160757261594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0380 % Double Excitation Contribution : 8.9620 % ||T1||/||T2|| : 3.1872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.669709 | | 1 1 | 3 2 | 59 | | -0.578503 | | 1 1 | 6 2 | 62 | | -0.190895 | | 1 1 | 7 2 | 63 | | -0.235314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.113610 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.090941 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.064851 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.083022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.190828 Printed all double excitations greater than 0.059873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7109 % Double Excitation Contribution : 8.2891 % ||T1||/||T2|| : 3.3263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.796364 | | 1 1 | 4 2 | 60 | | 0.453916 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.063050 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.071639 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.089343 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.080651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.191532 Printed all double excitations greater than 0.057582 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199534 5.429592 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199534 5.429590 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.369698998243436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2775 % Double Excitation Contribution : 8.7225 % ||T1||/||T2|| : 3.2349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.670516 | | 1 1 | 3 2 | 59 | | -0.579199 | | 1 1 | 6 2 | 62 | | -0.191257 | | 1 1 | 7 2 | 63 | | -0.235654 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.110827 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.089191 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.064258 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.081556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.191079 Printed all double excitations greater than 0.059068 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.312694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1877622357 5.1092703347 2 0.2739645735 7.4549552692 3 0.3118093513 8.4847640593 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.381470522300475 @@ 1 2 -106.295268184469521 @@ 1 3 -106.257423406629130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8928 % Double Excitation Contribution (+/-): 0.5797 % / 1.5276 % ||T1||/||T2|| : 6.8158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.664167 | | 1 1 | 3 2 | 59 | | -0.608796 | | 1 1 | 7 2 | 63 | | -0.298393 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.030218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3285 % Double Excitation Contribution (+/-): 0.6455 % / 2.0260 % ||T1||/||T2|| : 6.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.790249 | | 1 1 | 4 2 | 60 | | 0.479105 | | 1 1 | 6 2 | 62 | | -0.222826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.039511 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.041239 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.038880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.032690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1120 % Double Excitation Contribution (+/-): 0.6873 % / 2.2007 % ||T1||/||T2|| : 5.7988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.720556 | | 1 1 | 3 2 | 59 | | 0.543887 | | 1 1 | 6 2 | 62 | | 0.230859 | | 1 1 | 7 2 | 63 | | 0.274700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.058803 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.052059 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.037881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033988 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= 0.311809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187755 5.109085 2 0.273957 7.454749 3 0.311801 8.484544 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.257431493277380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8928 % Double Excitation Contribution (+/-): 0.5797 % / 1.5276 % ||T1||/||T2|| : 6.8158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.664172 | | 1 1 | 3 2 | 59 | | -0.608794 | | 1 1 | 7 2 | 63 | | -0.298390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.030218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3285 % Double Excitation Contribution (+/-): 0.6455 % / 2.0260 % ||T1||/||T2|| : 6.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.790250 | | 1 1 | 4 2 | 60 | | 0.479105 | | 1 1 | 6 2 | 62 | | -0.222825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.039511 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.041239 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.038880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.032690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1120 % Double Excitation Contribution (+/-): 0.6873 % / 2.2007 % ||T1||/||T2|| : 5.7988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.720551 | | 1 1 | 3 2 | 59 | | 0.543891 | | 1 1 | 6 2 | 62 | | 0.230859 | | 1 1 | 7 2 | 63 | | 0.274703 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.058803 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.052059 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.037880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033988 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= 0.273957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187707 5.107755 2 0.273958 7.454768 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.295275081430802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9128 % Double Excitation Contribution (+/-): 0.5735 % / 1.5137 % ||T1||/||T2|| : 6.8491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.664258 | | 1 1 | 3 2 | 59 | | -0.608843 | | 1 1 | 7 2 | 63 | | -0.298374 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.030057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3634 % Double Excitation Contribution (+/-): 0.6375 % / 1.9991 % ||T1||/||T2|| : 6.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.790416 | | 1 1 | 4 2 | 60 | | 0.479085 | | 1 1 | 6 2 | 62 | | -0.222930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.038972 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.040809 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.038676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032475 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187584 5.104415 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187583 5.104392 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.381649801124041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9541 % Double Excitation Contribution (+/-): 0.5608 % / 1.4851 % ||T1||/||T2|| : 6.9194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.664360 | | 1 1 | 3 2 | 59 | | -0.608991 | | 1 1 | 7 2 | 63 | | -0.298468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.029713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.197944 Printed all double excitations greater than 0.028607 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.381294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2718501403 7.3974186162 2 0.3450614762 9.3896004048 3 0.3802428917 10.3469354189 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.297382617626226 @@ 2 2 -106.224171281765123 @@ 2 3 -106.188989866269822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6834 % Double Excitation Contribution : 8.3166 % ||T1||/||T2|| : 3.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.762663 | | 2 1 | 2 2 | 33 | | 0.518308 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.064822 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.077082 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.085907 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.075957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.191503 Printed all double excitations greater than 0.057677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6768 % Double Excitation Contribution : 8.3232 % ||T1||/||T2|| : 3.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.542452 | | 2 1 | 2 2 | 33 | | 0.723847 | | 2 1 | 4 2 | 35 | | 0.286494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.079236 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.069507 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.062353 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.059522 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.071811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8831 % Double Excitation Contribution : 8.1169 % ||T1||/||T2|| : 3.3645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.923806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.072220 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.085673 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.098826 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.091116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.191711 Printed all double excitations greater than 0.056980 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= 0.380243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271851 7.397432 2 0.345062 9.389615 3 0.380245 10.347002 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.188987412658008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6834 % Double Excitation Contribution : 8.3166 % ||T1||/||T2|| : 3.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.762662 | | 2 1 | 2 2 | 33 | | 0.518309 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.064822 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.077082 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.085906 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.075957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.191503 Printed all double excitations greater than 0.057677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6768 % Double Excitation Contribution : 8.3232 % ||T1||/||T2|| : 3.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.542447 | | 2 1 | 2 2 | 33 | | 0.723847 | | 2 1 | 4 2 | 35 | | 0.286499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.079237 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.069507 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.062351 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.059522 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.071811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8860 % Double Excitation Contribution : 8.1140 % ||T1||/||T2|| : 3.3652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.923821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.072197 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.085647 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.098805 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.091107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.191714 Printed all double excitations greater than 0.056970 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= 0.345062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271874 7.398059 2 0.345087 9.390287 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.224146041139520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7870 % Double Excitation Contribution : 8.2130 % ||T1||/||T2|| : 3.3430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.763113 | | 2 1 | 2 2 | 33 | | 0.518606 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.063928 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.076091 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.085055 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.075583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.191611 Printed all double excitations greater than 0.057317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7802 % Double Excitation Contribution : 8.2198 % ||T1||/||T2|| : 3.3415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.542828 | | 2 1 | 2 2 | 33 | | 0.724234 | | 2 1 | 4 2 | 35 | | 0.286575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.078567 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.069205 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.061684 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.058805 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.071037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.191604 Printed all double excitations greater than 0.057340 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271918 7.399269 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.297314613818926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9801 % Double Excitation Contribution : 8.0199 % ||T1||/||T2|| : 3.3866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.764026 | | 2 1 | 2 2 | 33 | | 0.518998 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.062287 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.074258 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.083463 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.074875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.191812 Printed all double excitations greater than 0.056639 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.379538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2701103878 7.3500775425 2 0.3437237520 9.3531990785 3 0.3789863423 10.3127429710 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.299122370124948 @@ 2 2 -106.225509005935066 @@ 2 3 -106.190246415648957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2680 % Double Excitation Contribution (+/-): 0.6036 % / 2.1285 % ||T1||/||T2|| : 5.9668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.771958 | | 2 1 | 2 2 | 33 | | 0.543900 | | 2 1 | 4 2 | 35 | | 0.206263 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.038561 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.043214 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.038442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197249 Printed all double excitations greater than 0.033058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1738 % Double Excitation Contribution (+/-): 0.6593 % / 2.1669 % ||T1||/||T2|| : 5.8637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.576473 | | 2 1 | 2 2 | 33 | | 0.728336 | | 2 1 | 4 2 | 35 | | 0.303889 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.039163 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034980 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.034944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2903 % Double Excitation Contribution (+/-): 0.6279 % / 2.0818 % ||T1||/||T2|| : 5.9920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.947009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.036538 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.043351 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.049666 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.046096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197272 Printed all double excitations greater than 0.032923 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= 0.378986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270106 7.349948 2 0.343719 9.353066 3 0.378982 10.312618 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.190250993416214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2680 % Double Excitation Contribution (+/-): 0.6036 % / 2.1285 % ||T1||/||T2|| : 5.9668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.771963 | | 2 1 | 2 2 | 33 | | 0.543895 | | 2 1 | 4 2 | 35 | | 0.206261 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.038561 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.043214 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.038442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197249 Printed all double excitations greater than 0.033058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1738 % Double Excitation Contribution (+/-): 0.6593 % / 2.1669 % ||T1||/||T2|| : 5.8637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.576466 | | 2 1 | 2 2 | 33 | | 0.728341 | | 2 1 | 4 2 | 35 | | 0.303891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.039164 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034980 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.034944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2903 % Double Excitation Contribution (+/-): 0.6279 % / 2.0818 % ||T1||/||T2|| : 5.9920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.947010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.036538 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.043351 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.049666 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.046096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197272 Printed all double excitations greater than 0.032923 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= 0.343719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270119 7.350315 2 0.343741 9.353657 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.225492160660480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3033 % Double Excitation Contribution (+/-): 0.5967 % / 2.1000 % ||T1||/||T2|| : 6.0069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.772058 | | 2 1 | 2 2 | 33 | | 0.544062 | | 2 1 | 4 2 | 35 | | 0.206304 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.038039 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.042769 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.038238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197285 Printed all double excitations greater than 0.032843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2102 % Double Excitation Contribution (+/-): 0.6511 % / 2.1387 % ||T1||/||T2|| : 5.9030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.576733 | | 2 1 | 2 2 | 33 | | 0.728388 | | 2 1 | 4 2 | 35 | | 0.303863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.038817 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034818 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.034540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.033405 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270133 7.350686 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.299100002401914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3699 % Double Excitation Contribution (+/-): 0.5836 % / 2.0465 % ||T1||/||T2|| : 6.0845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.772394 | | 2 1 | 2 2 | 33 | | 0.544155 | | 2 1 | 4 2 | 35 | | 0.206325 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.037060 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.041929 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.037852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.032435 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.381294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2718501403 7.3974186162 2 0.3450614762 9.3896004048 3 0.3802428917 10.3469354189 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.297382617626212 @@ 3 2 -106.224171281765123 @@ 3 3 -106.188989866269836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6834 % Double Excitation Contribution : 8.3166 % ||T1||/||T2|| : 3.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.762663 | | 3 1 | 2 2 | 33 | | 0.518308 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.064822 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.077082 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.085907 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.075957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.191503 Printed all double excitations greater than 0.057677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6768 % Double Excitation Contribution : 8.3232 % ||T1||/||T2|| : 3.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.542452 | | 3 1 | 2 2 | 33 | | 0.723847 | | 3 1 | 4 2 | 35 | | 0.286494 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.079236 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.069507 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.062353 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.059522 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.071811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8831 % Double Excitation Contribution : 8.1169 % ||T1||/||T2|| : 3.3645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.923806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.072220 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.085673 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.098826 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.091116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.191711 Printed all double excitations greater than 0.056980 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= 0.380243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271851 7.397432 2 0.345062 9.389615 3 0.380245 10.347002 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.188987412658022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6834 % Double Excitation Contribution : 8.3166 % ||T1||/||T2|| : 3.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.762662 | | 3 1 | 2 2 | 33 | | 0.518309 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.064822 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.077082 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.085906 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.075957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.191503 Printed all double excitations greater than 0.057677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6768 % Double Excitation Contribution : 8.3232 % ||T1||/||T2|| : 3.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.542447 | | 3 1 | 2 2 | 33 | | 0.723847 | | 3 1 | 4 2 | 35 | | 0.286499 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.079237 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.069507 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.062351 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.059522 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.071811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8860 % Double Excitation Contribution : 8.1140 % ||T1||/||T2|| : 3.3652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.923821 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.072197 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.085647 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.098805 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.091107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.191714 Printed all double excitations greater than 0.056970 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= 0.345062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271874 7.398059 2 0.345087 9.390287 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.224146041139505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7870 % Double Excitation Contribution : 8.2130 % ||T1||/||T2|| : 3.3430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.763113 | | 3 1 | 2 2 | 33 | | 0.518606 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.063928 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.076091 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.085055 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.075583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.191611 Printed all double excitations greater than 0.057317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7802 % Double Excitation Contribution : 8.2198 % ||T1||/||T2|| : 3.3415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.542828 | | 3 1 | 2 2 | 33 | | 0.724234 | | 3 1 | 4 2 | 35 | | 0.286575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.078567 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.069205 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.061684 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.058805 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.071037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.191604 Printed all double excitations greater than 0.057340 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271918 7.399269 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.297314613818926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9801 % Double Excitation Contribution : 8.0199 % ||T1||/||T2|| : 3.3866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.764026 | | 3 1 | 2 2 | 33 | | 0.518998 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.062287 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.074258 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.083463 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.074875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.191812 Printed all double excitations greater than 0.056639 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.379538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2701103878 7.3500775425 2 0.3437237520 9.3531990785 3 0.3789863423 10.3127429710 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.299122370124948 @@ 3 2 -106.225509005935066 @@ 3 3 -106.190246415648971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2680 % Double Excitation Contribution (+/-): 0.6036 % / 2.1285 % ||T1||/||T2|| : 5.9668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.771958 | | 3 1 | 2 2 | 33 | | 0.543900 | | 3 1 | 4 2 | 35 | | 0.206263 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.038561 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.043214 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.038442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197249 Printed all double excitations greater than 0.033058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1738 % Double Excitation Contribution (+/-): 0.6593 % / 2.1669 % ||T1||/||T2|| : 5.8637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.576473 | | 3 1 | 2 2 | 33 | | 0.728336 | | 3 1 | 4 2 | 35 | | 0.303889 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.039163 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034980 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.034944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2903 % Double Excitation Contribution (+/-): 0.6279 % / 2.0818 % ||T1||/||T2|| : 5.9920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.947009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.036538 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.043351 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.049666 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.046096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197272 Printed all double excitations greater than 0.032923 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= 0.378986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270106 7.349948 2 0.343719 9.353066 3 0.378982 10.312618 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.190250993416228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2680 % Double Excitation Contribution (+/-): 0.6036 % / 2.1285 % ||T1||/||T2|| : 5.9668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.771963 | | 3 1 | 2 2 | 33 | | 0.543895 | | 3 1 | 4 2 | 35 | | 0.206261 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.038561 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.043214 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.038442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197249 Printed all double excitations greater than 0.033058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1738 % Double Excitation Contribution (+/-): 0.6593 % / 2.1669 % ||T1||/||T2|| : 5.8637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.576466 | | 3 1 | 2 2 | 33 | | 0.728341 | | 3 1 | 4 2 | 35 | | 0.303891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.039164 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034980 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.034944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2903 % Double Excitation Contribution (+/-): 0.6279 % / 2.0818 % ||T1||/||T2|| : 5.9920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.947010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.036538 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.043351 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.049666 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.046096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197272 Printed all double excitations greater than 0.032923 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= 0.343719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270119 7.350315 2 0.343741 9.353657 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.225492160660465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3033 % Double Excitation Contribution (+/-): 0.5967 % / 2.1000 % ||T1||/||T2|| : 6.0069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.772058 | | 3 1 | 2 2 | 33 | | 0.544062 | | 3 1 | 4 2 | 35 | | 0.206304 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.038039 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.042769 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.038238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197285 Printed all double excitations greater than 0.032843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2102 % Double Excitation Contribution (+/-): 0.6511 % / 2.1387 % ||T1||/||T2|| : 5.9030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.576733 | | 3 1 | 2 2 | 33 | | 0.728388 | | 3 1 | 4 2 | 35 | | 0.303863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.038817 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034818 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.034540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.033405 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270133 7.350686 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.299100002401914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3699 % Double Excitation Contribution (+/-): 0.5836 % / 2.0465 % ||T1||/||T2|| : 6.0845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.772394 | | 3 1 | 2 2 | 33 | | 0.544155 | | 3 1 | 4 2 | 35 | | 0.206325 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.037060 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.041929 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.037852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.032435 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.479610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3750506564 10.2056475096 2 0.4752866109 12.9332065804 3 0.4769575131 12.9786741421 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.194182101557487 @@ 4 2 -106.093946147011096 @@ 4 3 -106.092275244811745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5004 % Double Excitation Contribution : 8.4996 % ||T1||/||T2|| : 3.2811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.940540 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.078859 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.093731 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.104674 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.060551 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.093030 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.060551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.191312 Printed all double excitations greater than 0.058308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8626 % Double Excitation Contribution : 8.1374 % ||T1||/||T2|| : 3.3599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.541080 | | 2 3 | 2 1 | 65 | | 0.362939 | | 3 2 | 1 1 | 33 | | 0.541080 | | 3 2 | 2 1 | 34 | | 0.362939 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014593 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022818 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.018621 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012155 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.021416 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.015268 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.027491 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015139 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015265 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.032033 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.024243 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.041065 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.032741 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029534 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024389 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.013839 | | 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | -0.013488 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012160 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.020232 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020475 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015777 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020022 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.013712 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.024391 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.044963 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.017262 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.053198 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.056925 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.046344 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014400 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.029120 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021810 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035722 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028236 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024340 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019836 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.012027 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.028322 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.033990 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.035764 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.028610 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.014396 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.012132 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.017199 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017435 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012894 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.044963 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.017262 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.053198 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.056925 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015265 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.032033 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.024243 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.041065 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.032741 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.029534 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.024389 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.013839 | | 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.013488 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012160 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.028322 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.033990 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.035764 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.028610 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014396 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.012132 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021416 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.015268 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027491 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.020232 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020475 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015777 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.046344 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022818 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.018621 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012155 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014593 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.015139 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014400 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.029120 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021810 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035722 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028236 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.024340 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019836 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.012027 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020022 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.013712 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024391 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.017199 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017435 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.191690 Printed all double excitations greater than 0.011410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9833 % Double Excitation Contribution : 8.0167 % ||T1||/||T2|| : 3.3873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.545354 | | 2 3 | 2 1 | 65 | | 0.359030 | | 3 2 | 1 1 | 33 | | -0.545354 | | 3 2 | 2 1 | 34 | | -0.359030 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.057420 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.057420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.191816 Printed all double excitations greater than 0.056627 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= 0.476958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375057 10.205811 2 0.475295 12.933427 3 0.476966 12.978892 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.092267247909959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5086 % Double Excitation Contribution : 8.4914 % ||T1||/||T2|| : 3.2828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.940585 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.078789 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.093657 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.104611 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.060518 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.092997 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.060518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.191320 Printed all double excitations greater than 0.058280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8711 % Double Excitation Contribution : 8.1289 % ||T1||/||T2|| : 3.3618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.541120 | | 2 3 | 2 1 | 65 | | 0.362936 | | 3 2 | 1 1 | 33 | | 0.541120 | | 3 2 | 2 1 | 34 | | 0.362936 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014590 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022814 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.018618 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012154 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.021403 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.015260 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.027479 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015137 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015252 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.032010 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.024228 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.041045 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.032730 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029526 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024386 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.013837 | | 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | -0.013486 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012159 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.020225 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020469 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015774 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020009 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.013703 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.024378 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.044912 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.017245 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.053144 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.056879 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.046323 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014387 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.029096 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021794 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035702 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028225 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024333 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019833 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.012026 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.028296 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.033961 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.035739 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.028597 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.014393 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.012130 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.017192 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017429 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012892 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.044912 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.017245 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.053144 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.056879 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015252 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.032010 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.024228 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.041045 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.032730 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.029526 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.024386 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.013837 | | 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.013486 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012159 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.028296 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.033961 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.035739 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.028597 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014393 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.012130 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021403 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.015260 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027479 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.020225 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020469 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015774 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.046323 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022814 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.018618 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012154 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014590 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.015137 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014387 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.029096 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021794 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035702 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028225 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.024333 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019833 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.012026 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020009 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.013703 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024378 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.017192 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017429 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.191699 Printed all double excitations greater than 0.011404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9919 % Double Excitation Contribution : 8.0081 % ||T1||/||T2|| : 3.3893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.545396 | | 2 3 | 2 1 | 65 | | 0.359028 | | 3 2 | 1 1 | 33 | | -0.545396 | | 3 2 | 2 1 | 34 | | -0.359028 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.057374 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.057374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.191825 Printed all double excitations greater than 0.056597 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= 0.475295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375056 10.205784 2 0.475296 12.933468 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.093936543652333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5143 % Double Excitation Contribution : 8.4857 % ||T1||/||T2|| : 3.2840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.940616 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.078730 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.093593 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.104556 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.060497 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.092976 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.060497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.191326 Printed all double excitations greater than 0.058261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8772 % Double Excitation Contribution : 8.1228 % ||T1||/||T2|| : 3.3632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.541149 | | 2 3 | 2 1 | 65 | | 0.362933 | | 3 2 | 1 1 | 33 | | 0.541149 | | 3 2 | 2 1 | 34 | | 0.362933 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014589 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022813 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.018618 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012158 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.021397 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.015254 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.027471 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015138 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015247 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.031999 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.024220 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.041035 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.032725 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029524 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024387 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.013838 | | 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | -0.013488 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012162 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.020221 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020466 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015774 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020001 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.013697 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.024371 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.044863 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.017229 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.053091 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.056836 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.046308 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014380 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.029082 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021785 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035690 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028220 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024330 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019835 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.012027 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.028269 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.033932 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.035715 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.028587 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.014391 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.012129 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.017188 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017426 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012891 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.044863 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.017229 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.053091 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.056836 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015247 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.031999 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.024220 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.041035 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.032725 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.029524 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.024387 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.013838 | | 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.013488 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012162 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.028269 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.033932 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.035715 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.028587 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014391 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.012129 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021397 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.015254 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027471 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.020221 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020466 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015774 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.046308 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022813 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.018618 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012158 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014589 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.015138 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014380 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.029082 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021785 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035690 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028220 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.024330 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019835 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.012027 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020001 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.013697 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024371 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.017188 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017426 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.191705 Printed all double excitations greater than 0.011400 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375116 10.207420 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.194116972573127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8052 % Double Excitation Contribution : 8.1948 % ||T1||/||T2|| : 3.3471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.942115 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.075875 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.090454 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.101841 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.059408 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.091765 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.059408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.191630 Printed all double excitations greater than 0.057253 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.479215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3753038391 10.2125369599 2 0.4725002225 12.8573850928 3 0.4766201509 12.9694940493 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.193928918907744 @@ 4 2 -106.096732535496855 @@ 4 3 -106.092612607026524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0517 % Double Excitation Contribution (+/-): 0.6994 % / 2.2490 % ||T1||/||T2|| : 5.7374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.968904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.040563 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.048230 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.053866 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.047870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.034341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8724 % Double Excitation Contribution (+/-): 1.0866 % / 2.0410 % ||T1||/||T2|| : 5.5654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.540382 | | 2 3 | 2 1 | 65 | | 0.383291 | | 3 2 | 1 1 | 33 | | 0.540382 | | 3 2 | 2 1 | 34 | | 0.383291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007266 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009963 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011377 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008128 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009291 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010230 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.007632 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014028 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007547 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007093 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.015565 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.011917 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020313 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016270 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014706 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012168 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.010545 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010685 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008316 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008780 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008411 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012099 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.021704 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.022468 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.008259 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.008618 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.025443 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.026582 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.026673 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.028400 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.020969 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.023091 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008927 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.013803 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.008571 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.010578 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014632 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017511 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012293 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.013965 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010258 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012059 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008443 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009866 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.014061 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.015045 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.016782 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.018040 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.017424 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.018889 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.013539 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.015053 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007582 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007503 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.008808 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007486 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008959 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.021704 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.022468 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.008259 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008618 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.025443 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.026582 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.026673 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.028400 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007093 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.015565 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.011917 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020313 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016270 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014706 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012168 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.014061 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.015045 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.016782 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.018040 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.017424 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.018889 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.013539 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.015053 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007582 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010230 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.007632 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014028 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010545 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010685 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008316 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.020969 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.023091 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009963 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011377 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008128 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.009291 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008927 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.008571 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014632 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008411 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008443 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007266 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007547 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.013803 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010578 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017511 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.013965 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012059 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009866 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008780 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012099 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008808 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008959 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012293 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007503 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010258 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.196848 Printed all double excitations greater than 0.007074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7623 % Double Excitation Contribution (+/-): 1.1258 % / 2.1119 % ||T1||/||T2|| : 5.4668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.557663 | | 2 3 | 2 1 | 65 | | 0.369773 | | 3 2 | 1 1 | 33 | | -0.557663 | | 3 2 | 2 1 | 34 | | -0.369773 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.007519 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010297 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011756 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.008393 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.009593 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010782 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.007743 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013946 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007796 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.007833 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.016468 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.012476 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021153 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016885 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.015239 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012590 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.010335 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010468 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008088 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008677 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008556 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011826 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.022505 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.023247 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.008567 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008922 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.026379 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.027499 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.027638 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.029384 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.021698 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.023885 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009564 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014361 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009091 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.010998 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015449 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018132 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012950 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014453 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.010784 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.012425 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.008864 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010165 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.013679 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.014563 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.016325 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.017462 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.016913 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.018285 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.013095 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.014563 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007326 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007551 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.008508 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007623 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008651 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.022505 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.023247 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.008567 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008922 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.026379 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.027499 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.027638 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.029384 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007833 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.016468 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.012476 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021153 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016885 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.015239 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012590 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.013679 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.014563 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.016325 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.017462 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.016913 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.018285 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.013095 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.014563 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007326 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010782 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.007743 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013946 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010335 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010468 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008088 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.021698 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.023885 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010297 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011756 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008393 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.009593 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009564 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009091 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015449 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008556 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008864 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007519 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007796 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.014361 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010998 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018132 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014453 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012425 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010165 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008677 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011826 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008508 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008651 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012950 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007551 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010784 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196736 Printed all double excitations greater than 0.007197 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= 0.476620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375305 10.212580 2 0.472511 12.857667 3 0.476633 12.969842 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.092599812164735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0544 % Double Excitation Contribution (+/-): 0.6988 % / 2.2468 % ||T1||/||T2|| : 5.7401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.968923 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.040527 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.048188 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.053829 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.047849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197032 Printed all double excitations greater than 0.034325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8764 % Double Excitation Contribution (+/-): 1.0850 % / 2.0386 % ||T1||/||T2|| : 5.5690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.540408 | | 2 3 | 2 1 | 65 | | 0.383287 | | 3 2 | 1 1 | 33 | | 0.540408 | | 3 2 | 2 1 | 34 | | 0.383287 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007265 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009961 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011374 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008127 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009289 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010224 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.007629 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014024 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007545 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007086 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.015556 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.011910 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020301 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016264 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014701 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012166 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.010543 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010682 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008315 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008773 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008406 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012094 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.021674 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.022438 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.008249 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.008608 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.025412 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.026552 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.026647 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.028375 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.020958 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.023080 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008918 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.013790 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.008563 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.010570 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014621 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017500 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012287 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.013960 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010253 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012054 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008440 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009864 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.014047 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.015029 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.016768 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.018023 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.017413 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.018874 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.013535 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.015047 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007580 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007500 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.008805 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007483 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008957 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.021674 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.022438 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.008249 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008608 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.025412 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.026552 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.026647 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.028375 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007086 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.015556 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.011910 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020301 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016264 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014701 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012166 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.014047 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.015029 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.016768 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.018023 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.017413 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.018874 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.013535 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.015047 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007580 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010224 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.007629 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014024 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010543 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010682 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008315 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.020958 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.023080 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009961 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011374 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008127 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.009289 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008918 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.008563 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014621 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008406 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008440 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007265 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007545 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.013790 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010570 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017500 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.013960 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012054 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009864 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008773 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012094 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008805 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008957 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012287 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007500 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010253 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.196852 Printed all double excitations greater than 0.007070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7664 % Double Excitation Contribution (+/-): 1.1242 % / 2.1094 % ||T1||/||T2|| : 5.4704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.557694 | | 2 3 | 2 1 | 65 | | 0.369752 | | 3 2 | 1 1 | 33 | | -0.557694 | | 3 2 | 2 1 | 34 | | -0.369752 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.007516 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010296 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011755 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.008393 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.009592 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010774 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.007738 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013938 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007796 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.007825 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.016454 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.012467 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021144 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016878 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.015235 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012589 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.010330 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010465 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008087 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008670 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008550 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011819 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.022478 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.023218 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.008560 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008913 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.026347 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.027466 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.027611 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.029357 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.021685 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.023872 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009555 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014348 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009082 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.010988 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015439 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018121 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012942 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014446 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.010782 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.012422 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.008864 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010164 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.013668 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.014547 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.016313 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.017445 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.016902 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.018270 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.013087 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.014554 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007323 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007545 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.008503 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007619 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008647 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.022478 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.023218 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.008560 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008913 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.026347 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.027466 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.027611 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.029357 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007825 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.016454 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.012467 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021144 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016878 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.015235 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012589 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.013668 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.014547 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.016313 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.017445 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.016902 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.018270 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.013087 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.014554 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007323 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010774 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.007738 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013938 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010330 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010465 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008087 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.021685 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.023872 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010296 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011755 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008393 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.009592 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009555 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009082 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015439 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008550 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008864 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007516 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007796 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.014348 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010988 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018121 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014446 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012422 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010164 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008670 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011819 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008503 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008647 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012942 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007545 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010782 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196740 Printed all double excitations greater than 0.007193 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= 0.472511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375312 10.212771 2 0.472522 12.857973 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.096710935827304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0593 % Double Excitation Contribution (+/-): 0.6977 % / 2.2430 % ||T1||/||T2|| : 5.7450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.968949 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.040458 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.048115 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.053768 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.047820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.034297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8831 % Double Excitation Contribution (+/-): 1.0821 % / 2.0348 % ||T1||/||T2|| : 5.5752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.540434 | | 2 3 | 2 1 | 65 | | 0.383294 | | 3 2 | 1 1 | 33 | | 0.540434 | | 3 2 | 2 1 | 34 | | 0.383294 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007262 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009957 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011370 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008125 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009287 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010213 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.007621 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014012 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007544 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007076 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.015536 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.011898 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020287 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016256 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014696 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012164 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.010537 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010679 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008314 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008763 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008398 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012084 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.021621 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.022389 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.008232 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.008591 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.025355 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.026498 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.026602 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.028331 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.020939 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.023060 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008905 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.013772 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.008552 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.010558 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014606 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017484 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012278 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.013951 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010247 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012049 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008439 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009863 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.014018 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.015001 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.016737 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.017992 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.017388 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.018848 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.013523 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.015035 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007577 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007494 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.008800 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007479 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008953 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.021621 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.022389 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.008232 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008591 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.025355 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.026498 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.026602 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.028331 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007076 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.015536 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.011898 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020287 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016256 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014696 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012164 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.014018 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.015001 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.016737 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.017992 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.017388 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.018848 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.013523 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.015035 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007577 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010213 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.007621 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014012 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010537 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010679 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008314 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.020939 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.023060 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009957 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011370 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008125 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.009287 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008905 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.008552 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014606 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008398 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008439 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007262 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007544 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.013772 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010558 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017484 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.013951 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012049 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009863 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008763 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012084 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008800 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008953 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012278 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007494 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010247 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.007062 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375353 10.213869 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.193879950566682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1622 % Double Excitation Contribution (+/-): 0.6747 % / 2.1631 % ||T1||/||T2|| : 5.8513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.969463 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.038952 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.046465 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.052358 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.047175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197142 Printed all double excitations greater than 0.033692 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.2740190389 Total MP2 energy: -106.5633154080 Total CC2 energy: -106.5673982414 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1750784 | 4.76413 | 38425.277 | 92.06 | | ^1A1 | 2 | 0.2480027 | 6.74850 | 54430.295 | 92.01 | | ^1A1 | 3 | 0.2783320 | 7.57380 | 61086.816 | 92.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1685853 | 4.58744 | 37000.202 | 98.02 | | ^3A1 | 2 | 0.2460448 | 6.69522 | 54000.586 | 97.36 | | ^3A1 | 3 | 0.2766228 | 7.52729 | 60711.677 | 96.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2433654 | 6.62231 | 53412.531 | 92.13 | | ^1B1 | 2 | 0.3130851 | 8.51948 | 68714.227 | 91.88 | | ^1B1 | 3 | 0.3524160 | 9.58973 | 77346.362 | 92.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2426383 | 6.60252 | 53252.958 | 97.32 | | ^3B1 | 2 | 0.3123597 | 8.49974 | 68555.025 | 97.19 | | ^3B1 | 3 | 0.3518565 | 9.57450 | 77223.584 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2433654 | 6.62231 | 53412.531 | 92.13 | | ^1B2 | 2 | 0.3130851 | 8.51948 | 68714.227 | 91.88 | | ^1B2 | 3 | 0.3524160 | 9.58973 | 77346.362 | 92.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2426383 | 6.60252 | 53252.958 | 97.32 | | ^3B2 | 2 | 0.3123597 | 8.49974 | 68555.025 | 97.19 | | ^3B2 | 3 | 0.3518565 | 9.57450 | 77223.584 | 97.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3455548 | 9.40302 | 75840.508 | 92.25 | | ^1A2 | 2 | 0.4452391 | 12.11557 | 97718.678 | 92.45 | | ^1A2 | 3 | 0.4465431 | 12.15106 | 98004.889 | 92.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3460402 | 9.41623 | 75947.049 | 97.24 | | ^3A2 | 2 | 0.4436121 | 12.07130 | 97361.608 | 97.08 | | ^3A2 | 3 | 0.4464131 | 12.14752 | 97976.350 | 96.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.3923197972 2 ^1A1 -106.3193955694 3 ^1A1 -106.2890662242 1 ^3A1 -106.3988129154 2 ^3A1 -106.3213534658 3 ^3A1 -106.2907754827 1 ^1B1 -106.3240328394 2 ^1B1 -106.2543131831 3 ^1B1 -106.2149822841 1 ^3B1 -106.3247599072 2 ^3B1 -106.2550385614 3 ^3B1 -106.2155416980 1 ^1B2 -106.3240328394 2 ^1B2 -106.2543131831 3 ^1B2 -106.2149822841 1 ^3B2 -106.3247599072 2 ^3B2 -106.2550385614 3 ^3B2 -106.2155416980 1 ^1A2 -106.2218434571 2 ^1A2 -106.1221591800 3 ^1A2 -106.1208551054 1 ^3A2 -106.2213580213 2 ^3A2 -106.1237861087 3 ^3A2 -106.1209851405 Total SCF energy: -106.2740190389 Total RSTAR energy: -106.5673982414 Total CCSD energy: -106.5599574522 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2022379 | 5.50317 | 44386.091 | 95.12 | | ^1A1 | 2 | 0.2796516 | 7.60971 | 61376.427 | 95.30 | | ^1A1 | 3 | 0.3148812 | 8.56835 | 69108.428 | 95.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1857621 | 5.05485 | 40770.078 | 98.71 | | ^3A1 | 2 | 0.2740666 | 7.45773 | 60150.670 | 98.54 | | ^3A1 | 3 | 0.3126942 | 8.50884 | 68628.441 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2728343 | 7.42420 | 59880.214 | 95.42 | | ^1B1 | 2 | 0.3461843 | 9.42015 | 75978.671 | 95.43 | | ^1B1 | 3 | 0.3812943 | 10.37555 | 83684.423 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2705611 | 7.36234 | 59381.296 | 98.53 | | ^3B1 | 2 | 0.3445192 | 9.37484 | 75613.216 | 98.50 | | ^3B1 | 3 | 0.3795377 | 10.32775 | 83298.889 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2728343 | 7.42420 | 59880.214 | 95.42 | | ^1B2 | 2 | 0.3461843 | 9.42015 | 75978.671 | 95.43 | | ^1B2 | 3 | 0.3812943 | 10.37555 | 83684.423 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2705611 | 7.36234 | 59381.296 | 98.53 | | ^3B2 | 2 | 0.3445192 | 9.37484 | 75613.216 | 98.50 | | ^3B2 | 3 | 0.3795377 | 10.32775 | 83298.889 | 98.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3761822 | 10.23644 | 82562.453 | 95.42 | | ^1A2 | 2 | 0.4779728 | 13.00630 | 104902.900 | 95.63 | | ^1A2 | 3 | 0.4796096 | 13.05084 | 105262.145 | 95.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3763081 | 10.23986 | 82590.072 | 98.46 | | ^3A2 | 2 | 0.4745881 | 12.91420 | 104160.048 | 98.53 | | ^3A2 | 3 | 0.4792150 | 13.04010 | 105175.541 | 98.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.3577195375 2 ^1A1 -106.2803058693 3 ^1A1 -106.2450762817 1 ^3A1 -106.3741953063 2 ^3A1 -106.2858908298 3 ^3A1 -106.2472632650 1 ^1B1 -106.2871231189 2 ^1B1 -106.2137731519 3 ^1B1 -106.1786631620 1 ^3B1 -106.2893963596 2 ^3B1 -106.2154382889 3 ^3B1 -106.1804197850 1 ^1B2 -106.2871231189 2 ^1B2 -106.2137731519 3 ^1B2 -106.1786631620 1 ^3B2 -106.2893963596 2 ^3B2 -106.2154382889 3 ^3B2 -106.1804197850 1 ^1A2 -106.1837752318 2 ^1A2 -106.0819846680 3 ^1A2 -106.0803478277 1 ^3A2 -106.1836493938 2 ^3A2 -106.0853693482 3 ^3A2 -106.0807424217 Total SCF energy: -106.2740190389 Total RSTAR energy: -106.5599574522 Total CC3 energy: -106.5692327580 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1995338 | 5.42959 | 43792.598 | 91.28 | | ^1A1 | 2 | 0.2780720 | 7.56672 | 61029.749 | 91.71 | | ^1A1 | 3 | 0.3137486 | 8.53753 | 68859.868 | 92.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1875830 | 5.10439 | 41169.700 | 97.95 | | ^3A1 | 2 | 0.2739577 | 7.45477 | 60126.760 | 97.36 | | ^3A1 | 3 | 0.3118013 | 8.48454 | 68432.467 | 97.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2719181 | 7.39927 | 59679.134 | 91.98 | | ^1B1 | 2 | 0.3450867 | 9.39029 | 75737.779 | 91.78 | | ^1B1 | 3 | 0.3802453 | 10.34700 | 83454.206 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2701328 | 7.35069 | 59287.286 | 97.37 | | ^3B1 | 2 | 0.3437406 | 9.35366 | 75442.340 | 97.21 | | ^3B1 | 3 | 0.3789818 | 10.31262 | 83176.882 | 97.29 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2719181 | 7.39927 | 59679.134 | 91.98 | | ^1B2 | 2 | 0.3450867 | 9.39029 | 75737.779 | 91.78 | | ^1B2 | 3 | 0.3802453 | 10.34700 | 83454.206 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2701328 | 7.35069 | 59287.286 | 97.37 | | ^3B2 | 2 | 0.3437406 | 9.35366 | 75442.340 | 97.21 | | ^3B2 | 3 | 0.3789818 | 10.31262 | 83176.882 | 97.29 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3751158 | 10.20742 | 82328.398 | 91.81 | | ^1A2 | 2 | 0.4752962 | 12.93347 | 104315.460 | 91.88 | | ^1A2 | 3 | 0.4769655 | 12.97889 | 104681.829 | 91.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3753528 | 10.21387 | 82380.418 | 97.16 | | ^3A2 | 2 | 0.4725218 | 12.85797 | 103706.552 | 96.88 | | ^3A2 | 3 | 0.4766329 | 12.96984 | 104608.839 | 96.77 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.3696989982 2 ^1A1 -106.2911607573 3 ^1A1 -106.2554841116 1 ^3A1 -106.3816498011 2 ^3A1 -106.2952750814 3 ^3A1 -106.2574314933 1 ^1B1 -106.2973146138 2 ^1B1 -106.2241460411 3 ^1B1 -106.1889874127 1 ^3B1 -106.2991000024 2 ^3B1 -106.2254921607 3 ^3B1 -106.1902509934 1 ^1B2 -106.2973146138 2 ^1B2 -106.2241460411 3 ^1B2 -106.1889874127 1 ^3B2 -106.2991000024 2 ^3B2 -106.2254921607 3 ^3B2 -106.1902509934 1 ^1A2 -106.1941169726 2 ^1A2 -106.0939365437 3 ^1A2 -106.0922672479 1 ^3A2 -106.1938799506 2 ^3A2 -106.0967109358 3 ^3A2 -106.0925998122 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 22845.414 5750.871 Date and time (Linux) : Wed Jan 22 22:38:58 2020 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 20 minutes 53 seconds Total wall time used in DALTON: 1 hour 35 minutes 53 seconds Date and time (Linux) : Wed Jan 22 22:38:58 2020 Host name : nazare077.cluster