************************************************************************ *************** 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 Oct 9 08:33:36 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.30000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.253859 0.000000 1.000000 0.000000 IC 13.253859 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38130.71 MHz ( 1.271903 cm-1) @ Nuclear repulsion energy : 18.846153846154 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(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 -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.39 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.12 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.676106 -1.258018 -0.521574 Huckel EHT eigenvalues for symmetry : 2 -0.603900 Huckel EHT eigenvalues for symmetry : 3 -0.603900 Huckel EHT eigenvalues for symmetry : 5 -15.676958 -0.844796 -0.300148 Huckel EHT eigenvalues for symmetry : 6 -0.413500 Huckel EHT eigenvalues for symmetry : 7 -0.413500 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:33:36 2019 Host name : nazare087.cluster Title lines from ".mol" input file: N2/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 EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ 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 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 0.10 seconds WALL time used in FORMSUP is 0.02 seconds @ 1 -108.623620001 2.01D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012615 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.800705682 3.42D-01 -1.77D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009314 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.806589509 7.72D-02 -5.88D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011467 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.807120103 1.65D-02 -5.31D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010789 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.807147988 3.18D-03 -2.79D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010915 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.807149090 3.76D-04 -1.10D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010886 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.807149102 3.53D-05 -1.21D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010888 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.807149102 6.02D-06 -1.35D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010888 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.807149102 5.74D-07 -4.09D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.807149102079 5.74D-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 : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.76284703 -1.29258337 -0.59908316 0.38930177 0.57698410 1.07439946 1.64448233 1.92657222 2.86463010 3.83239291 4.06162889 4.73658997 5.61830860 6.29890268 8.36956081 11.65398877 2 B3u -0.51811521 0.55935654 1.18046184 2.57954570 3.83243503 4.08064662 5.05438241 5.44374653 3 B2u -0.51811521 0.55935654 1.18046184 2.57954570 3.83243503 4.08064662 5.05438241 5.44374653 4 B1g 1.07439946 3.83239291 4.73658997 5 B1u -15.76177118 -0.86007477 0.34293910 0.57375279 0.82133899 1.41441208 1.80863713 1.99153199 4.16050127 4.67506525 4.71177205 4.93969044 6.14421506 8.91995049 11.01451007 11.83479170 6 B2g 0.04423474 0.66881930 1.84634686 2.88140321 4.27530953 4.96913675 5.67720539 6.01321885 7 B3g 0.04423474 0.66881930 1.84634686 2.88140321 4.27530953 4.96913675 5.67720539 6.01321885 8 Au 1.41441208 4.67506525 4.93969044 E(LUMO) : 0.04423474 au (symmetry 6) - E(HOMO) : -0.51811521 au (symmetry 3) ------------------------------------------ gap : 0.56234995 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.166 0.034 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.807149102079 @ Nuclear repulsion: 18.846153846154 @ Electronic energy: -127.653302948233 @ Final gradient norm: 0.000000574493 Date and time (Linux) : Wed Oct 9 08:33:36 2019 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7047 -0.0097 0.0041 0.0240 -0.0419 -0.0000 -0.2572 2 N :s -0.0096 0.6297 0.2342 -0.2211 -0.1224 -0.0000 -1.3108 3 N :s 0.0028 0.0031 -0.0069 -0.5693 -0.0470 0.0000 0.7530 4 N :s 0.0004 -0.0940 0.1502 2.2668 0.0096 0.0000 -1.3250 5 N :pz -0.0039 -0.2111 0.6756 -0.1191 0.0046 -0.0000 0.1468 6 N :pz 0.0028 0.0157 -0.0302 -0.0797 1.0021 -0.0000 -0.7004 7 N :pz 0.0011 0.0475 -0.0525 0.0463 -1.1310 0.0000 0.5860 8 N :dxx 0.0007 -0.0018 0.0019 -0.0619 0.0048 0.0062 0.0987 9 N :dyy 0.0007 -0.0018 0.0019 -0.0619 0.0048 -0.0062 0.0987 10 N :dzz 0.0010 0.0076 -0.0088 -0.0656 -0.0160 0.0000 0.0905 11 N :dxx 0.0014 -0.0032 -0.0031 -0.4158 -0.0377 -0.3242 0.8327 12 N :dyy 0.0014 -0.0032 -0.0031 -0.4158 -0.0377 0.3242 0.8327 13 N :dzz 0.0014 0.0121 -0.0212 -0.4331 -0.0526 0.0000 0.2146 14 N :fxxz -0.0001 0.0003 0.0003 -0.0006 -0.0655 0.0063 0.0392 15 N :fyyz -0.0001 0.0003 0.0003 -0.0006 -0.0655 -0.0063 0.0392 16 N :fzzz -0.0001 -0.0027 0.0030 0.0075 -0.0650 0.0000 0.0358 Orbital 8 9 10 11 12 13 1 N :s 0.5352 -0.0467 -0.0000 0.0452 0.0000 0.0934 2 N :s 2.5377 -0.2604 -0.0000 -0.0803 0.0000 0.4484 3 N :s -0.5744 -0.0063 0.0000 0.0252 -0.0000 0.0149 4 N :s 0.1297 0.1469 0.0000 -0.2855 0.0000 -0.2913 5 N :pz 0.5050 3.0371 -0.0000 0.6649 -0.0000 0.5046 6 N :pz -1.1890 -4.3700 -0.0000 -0.0919 0.0000 -3.4814 7 N :pz 0.3307 -0.3407 -0.0000 -0.1188 -0.0000 0.5028 8 N :dxx -0.0913 0.0055 0.0083 -0.1346 -0.4112 -0.1924 9 N :dyy -0.0913 0.0055 -0.0083 -0.1346 0.4112 -0.1924 10 N :dzz -0.0920 -0.0174 -0.0000 0.3061 -0.0000 0.3314 11 N :dxx -0.3516 0.0086 -0.0460 0.2106 0.1879 0.1543 12 N :dyy -0.3516 0.0086 0.0460 0.2106 -0.1879 0.1543 13 N :dzz -0.8288 0.0989 0.0000 -0.1093 0.0000 -0.2516 14 N :fxxz 0.0795 0.2343 -0.3305 0.0698 0.0027 0.4229 15 N :fyyz 0.0795 0.2343 0.3305 0.0698 -0.0027 0.4229 16 N :fzzz 0.0572 0.3389 0.0000 -0.1742 0.0000 0.5261 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6142 -0.1192 0.1765 -3.1226 0.1472 0.0000 0.1034 2 N :px -0.0168 -1.0998 0.1940 4.7660 -0.6575 0.0000 -0.4574 3 N :px 0.0220 0.8561 -0.1128 0.4257 0.0733 0.0000 0.0178 4 N :dxz -0.0106 0.0032 0.0082 0.0038 -0.2979 -0.0000 0.7950 5 N :dxz -0.0365 0.0711 0.5989 0.0971 0.2046 0.0000 -0.3806 6 N :fxxx 0.0007 0.0765 -0.0130 -0.3327 -0.0158 -0.1426 0.0037 7 N :fxyy 0.0007 0.0765 -0.0130 -0.3327 -0.0158 0.4277 0.0037 8 N :fxzz 0.0053 0.0757 -0.0023 -0.3360 0.4395 0.0000 0.2109 Orbital 8 1 N :px -0.8498 2 N :px 4.7810 3 N :px -0.2274 4 N :dxz 0.0230 5 N :dxz 0.0318 6 N :fxxx -0.7008 7 N :fxyy -0.7008 8 N :fxzz -0.6222 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6142 -0.1192 0.1765 -3.1226 0.1472 0.0000 0.1034 2 N :py -0.0168 -1.0998 0.1940 4.7660 -0.6575 -0.0000 -0.4574 3 N :py 0.0220 0.8561 -0.1128 0.4257 0.0733 -0.0000 0.0178 4 N :dyz -0.0106 0.0032 0.0082 0.0038 -0.2979 -0.0000 0.7950 5 N :dyz -0.0365 0.0711 0.5989 0.0971 0.2046 0.0000 -0.3806 6 N :fxxy 0.0007 0.0765 -0.0130 -0.3327 -0.0158 0.4277 0.0037 7 N :fyyy 0.0007 0.0765 -0.0130 -0.3327 -0.0158 -0.1426 0.0037 8 N :fyzz 0.0053 0.0757 -0.0023 -0.3360 0.4395 0.0000 0.2109 Orbital 8 1 N :py -0.8498 2 N :py 4.7810 3 N :py -0.2274 4 N :dyz 0.0230 5 N :dyz 0.0318 6 N :fxxy -0.7008 7 N :fyyy -0.7008 8 N :fyzz -0.6222 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0125 -0.0166 0.8224 2 N :dxy 0.6485 0.0920 -0.3757 3 N :fxyz -0.0126 0.6610 -0.0054 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7038 0.0021 0.0114 -0.0151 0.1457 -0.0000 -0.2255 2 N :s -0.0131 0.6996 -0.3583 0.0090 0.8075 -0.0000 -1.1594 3 N :s 0.0037 0.0122 -0.1242 -0.4997 0.8101 -0.0000 0.6969 4 N :s -0.0023 0.0016 -1.4564 2.8416 -9.4390 0.0000 0.8909 5 N :pz -0.0051 0.2480 0.3814 -0.6904 -0.4300 -0.0000 -0.7425 6 N :pz 0.0083 -0.0233 -0.0549 -0.0799 -0.0993 0.0000 -0.4404 7 N :pz 0.0034 -0.0272 1.6659 0.0929 4.0483 -0.0000 -1.1504 8 N :dxx 0.0009 0.0022 -0.0219 -0.0498 0.0692 0.0065 0.0914 9 N :dyy 0.0009 0.0022 -0.0219 -0.0498 0.0692 -0.0065 0.0914 10 N :dzz 0.0009 -0.0010 0.0004 -0.0535 0.0872 -0.0000 0.0611 11 N :dxx 0.0018 0.0051 -0.0642 -0.3395 0.7002 -0.3995 0.3642 12 N :dyy 0.0018 0.0051 -0.0642 -0.3395 0.7002 0.3995 0.3642 13 N :dzz 0.0002 0.0021 -0.1978 -0.5403 0.3333 -0.0000 1.4554 16 N :fzzz -0.0002 0.0008 0.0195 0.0181 0.0431 -0.0000 -0.0659 Orbital 8 9 10 11 12 1 N :s 0.3338 -0.0566 0.0000 0.0245 0.0000 2 N :s 1.7988 -0.2859 0.0000 0.2677 0.0000 3 N :s -1.0644 0.3880 0.0000 0.0594 0.0000 4 N :s 6.7625 -0.2973 -0.0000 2.6054 -0.0000 5 N :pz -0.3499 2.3755 0.0000 0.8148 0.0000 6 N :pz 0.0491 -4.0979 -0.0000 -0.5165 -0.0000 7 N :pz -2.5035 -0.7648 0.0000 -1.8359 0.0000 8 N :dxx -0.1227 0.0180 -0.2501 0.1730 -0.3374 9 N :dyy -0.1227 0.0180 0.2501 0.1730 0.3374 10 N :dzz -0.1334 0.0715 0.0000 -0.3310 0.0000 11 N :dxx -1.1666 0.2262 0.0923 -0.2725 0.2417 12 N :dyy -1.1666 0.2262 -0.0923 -0.2725 -0.2417 13 N :dzz -0.2723 0.7359 0.0000 0.8529 0.0000 14 N :fxxz -0.0139 -0.0212 0.3006 -0.0788 -0.2503 15 N :fyyz -0.0139 -0.0212 -0.3006 -0.0788 0.2503 16 N :fzzz -0.0374 0.3151 0.0000 -0.3350 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7011 -0.2120 -0.4445 -3.1937 -0.0000 -0.0293 -0.5632 2 N :px -0.1013 -1.0753 0.4300 5.0274 0.0000 0.3581 3.8370 3 N :px 0.2742 1.4673 -0.5880 0.2603 0.0000 -0.3616 -0.4953 4 N :dxz 0.0067 0.0143 -0.0269 0.0013 -0.0000 -0.8549 0.0581 5 N :dxz 0.0111 -0.0648 1.2087 -0.3021 0.0000 0.7563 0.2654 6 N :fxxx 0.0079 0.0702 -0.0338 -0.3143 -0.1462 -0.0631 -0.4875 7 N :fxyy 0.0079 0.0702 -0.0338 -0.3143 0.4385 -0.0631 -0.4875 8 N :fxzz 0.0058 0.0782 -0.0405 -0.3818 -0.0000 -0.0965 -0.9072 Orbital 8 1 N :px -1.6385 2 N :px 5.0813 3 N :px 0.1552 4 N :dxz 0.1103 5 N :dxz -0.8877 6 N :fxxx -0.6745 7 N :fxyy -0.6745 8 N :fxzz 0.0125 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7011 -0.2120 -0.4445 -3.1937 -0.0000 -0.0293 -0.5632 2 N :py -0.1013 -1.0753 0.4300 5.0274 0.0000 0.3581 3.8370 3 N :py 0.2742 1.4673 -0.5880 0.2603 0.0000 -0.3616 -0.4953 4 N :dyz 0.0067 0.0143 -0.0269 0.0013 -0.0000 -0.8549 0.0581 5 N :dyz 0.0111 -0.0648 1.2087 -0.3021 0.0000 0.7563 0.2654 6 N :fxxy 0.0079 0.0702 -0.0338 -0.3143 0.4385 -0.0631 -0.4875 7 N :fyyy 0.0079 0.0702 -0.0338 -0.3143 -0.1462 -0.0631 -0.4875 8 N :fyzz 0.0058 0.0782 -0.0405 -0.3818 0.0000 -0.0965 -0.9072 Orbital 8 1 N :py -1.6385 2 N :py 5.0813 3 N :py 0.1552 4 N :dyz 0.1103 5 N :dyz -0.8877 6 N :fxxy -0.6745 7 N :fyyy -0.6745 8 N :fyzz 0.0125 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0130 -0.5001 0.6747 2 N :dxy 0.7989 0.1845 -0.4833 3 N :fxyz 0.0101 0.6011 0.5006 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:33:36 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -109.3102261901997849 Iter. 1: Coupled cluster CC2 energy : -109.3090836487393744 Iter. 2: Coupled cluster CC2 energy : -109.3273950542196076 Iter. 3: Coupled cluster CC2 energy : -109.3319847946418264 Iter. 4: Coupled cluster CC2 energy : -109.3319489487203953 Iter. 5: Coupled cluster CC2 energy : -109.3319652245859714 Iter. 6: Coupled cluster CC2 energy : -109.3319750825915406 Iter. 7: Coupled cluster CC2 energy : -109.3319766419882768 Iter. 8: Coupled cluster CC2 energy : -109.3319766996554989 Iter. 9: Coupled cluster CC2 energy : -109.3319765053382753 Iter. 10: Coupled cluster CC2 energy : -109.3319765280105997 Iter. 11: Coupled cluster CC2 energy : -109.3319765025991757 Iter. 12: Coupled cluster CC2 energy : -109.3319765005351201 CC2 energy converged to within 0.10D-07 is -109.331976500535 Final 2-norm of the CC vector function: 3.84456788D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8071491021 Total MP2 energy: -109.3102261902 Total CC2 energy: -109.3319765005 +--------------------------------------------+ ! 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: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6378372900 17.3564355621 2 0.7336881828 19.9646710327 3 0.7710777912 20.9820940323 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.694139210518216 @@ 1 2 -108.598288317728773 @@ 1 3 -108.560898709328910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2135 % Double Excitation Contribution : 6.7865 % ||T1||/||T2|| : 3.7061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.952666 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 72 30 | 9204 | -0.052861 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.114987 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.114987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.193094 Printed all double excitations greater than 0.052102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2150 % Double Excitation Contribution : 10.7850 % ||T1||/||T2|| : 2.8761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.895084 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | -0.081700 | | 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | 0.077379 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.154668 | | 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | 0.077379 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.154668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.188907 Printed all double excitations greater than 0.065681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7230 % Double Excitation Contribution : 7.2770 % ||T1||/||T2|| : 3.5696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.678026 | | 3 3 | 1 1 | 47 | | -0.678026 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.114959 | | 6 6 2 2 | 2 1 1 1 | 44 43 | 7607 | -0.099236 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.114959 | | 7 7 3 3 | 2 1 1 1 | 52 51 | 7995 | 0.099236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.192586 Printed all double excitations greater than 0.053952 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6064150836 16.5013938297 2 0.6916213543 18.8199743995 3 0.7538941989 20.5145046990 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.725561416965277 @@ 1 2 -108.640355146242186 @@ 1 3 -108.578082301668061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6923 % Double Excitation Contribution (+/-): 0.8414 % / 1.4663 % ||T1||/||T2|| : 6.5064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.966583 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.041841 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.041841 | | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.034306 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.054953 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.054953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1925 % Double Excitation Contribution (+/-): 1.0280 % / 1.7795 % ||T1||/||T2|| : 5.8838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.237445 | | 3 3 | 1 1 | 47 | | -0.237445 | | 5 5 | 1 2 | 68 | | -0.862472 | | 5 5 | 2 2 | 69 | | 0.250121 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | -0.036697 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.050262 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.061160 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | -0.036697 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.050262 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.061160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197173 Printed all double excitations greater than 0.033511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8957 % Double Excitation Contribution (+/-): 1.1357 % / 0.9686 % ||T1||/||T2|| : 6.8207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.643611 | | 3 3 | 1 1 | 47 | | 0.643611 | | 5 5 | 1 2 | 68 | | -0.284433 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | 0.031138 | | 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | 0.031138 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.080220 | | 7 6 3 2 | 2 1 1 1 | 52 43 | (+) 7987 | -0.033650 | | 7 6 3 2 | 1 2 1 1 | 51 44 | (+) 7937 | -0.033650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029012 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4703742141 12.7995334630 2 0.6665708207 18.1383147049 3 0.7510663815 20.4375558742 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.861602286410914 @@ 2 2 -108.665405679846828 @@ 2 3 -108.580910119035792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4715 % Double Excitation Contribution : 13.5285 % ||T1||/||T2|| : 2.5282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.915307 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.079982 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.210986 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.171504 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.108978 | | 2 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.083046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.185980 Printed all double excitations greater than 0.073562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2649 % Double Excitation Contribution : 3.7351 % ||T1||/||T2|| : 5.0767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.978715 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.066400 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.047023 | | 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.042375 | | 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.054986 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.058891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5423 % Double Excitation Contribution : 7.4577 % ||T1||/||T2|| : 3.5226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.946028 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.069320 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.059912 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.088053 | | 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.075228 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.100824 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.099146 | | 2 1 5 5 | 6 3 1 2 | 47 74 | 9892 | 0.058641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.192398 Printed all double excitations greater than 0.054617 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3898399471 10.6080845799 2 0.6417742395 17.4635654084 3 0.7415986700 20.1799263395 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.942136553471613 @@ 2 2 -108.690202260988428 @@ 2 3 -108.590377830517255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1761 % Double Excitation Contribution (+/-): 0.7200 % / 2.1039 % ||T1||/||T2|| : 5.8662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.973220 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.039379 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.058695 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.058047 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.076271 | | 2 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.038357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197156 Printed all double excitations greater than 0.033609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8970 % Double Excitation Contribution (+/-): 0.3449 % / 0.7581 % ||T1||/||T2|| : 9.4692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.978195 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.022916 | | 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | -0.023854 | | 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | 0.025746 | | 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | 0.023900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0422 % Double Excitation Contribution (+/-): 0.8814 % / 2.0764 % ||T1||/||T2|| : 5.7279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.965786 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | 0.037247 | | 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | 0.038923 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.053803 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.038960 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.041287 | | 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.043734 | | 2 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.036214 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.049221 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.050331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034397 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4703742141 12.7995334630 2 0.6665708207 18.1383147049 3 0.7510663815 20.4375558742 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.861602286410914 @@ 3 2 -108.665405679846842 @@ 3 3 -108.580910119035778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4715 % Double Excitation Contribution : 13.5285 % ||T1||/||T2|| : 2.5282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.915307 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.108978 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.171504 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.210986 | | 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.079982 | | 3 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.083046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.185980 Printed all double excitations greater than 0.073562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2649 % Double Excitation Contribution : 3.7351 % ||T1||/||T2|| : 5.0767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.978715 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.047023 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.066400 | | 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | -0.042375 | | 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.054986 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.058891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5423 % Double Excitation Contribution : 7.4577 % ||T1||/||T2|| : 3.5226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.946028 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.059912 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.069320 | | 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.075228 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.088053 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.099146 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.100824 | | 3 1 5 5 | 6 3 1 2 | 47 74 | 9892 | 0.058641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.192398 Printed all double excitations greater than 0.054617 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3898399471 10.6080845799 2 0.6417742395 17.4635654084 3 0.7415986700 20.1799263395 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.942136553471613 @@ 3 2 -108.690202260988428 @@ 3 3 -108.590377830517241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1761 % Double Excitation Contribution (+/-): 0.7200 % / 2.1039 % ||T1||/||T2|| : 5.8662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.973220 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.076271 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.058695 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.039379 | | 3 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.038357 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.058047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197156 Printed all double excitations greater than 0.033609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8970 % Double Excitation Contribution (+/-): 0.3449 % / 0.7581 % ||T1||/||T2|| : 9.4692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.978195 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.022916 | | 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | 0.025746 | | 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | 0.023900 | | 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | 0.023854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0422 % Double Excitation Contribution (+/-): 0.8814 % / 2.0764 % ||T1||/||T2|| : 5.7279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.965786 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | 0.037247 | | 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | 0.038923 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.041287 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.053803 | | 5 5 3 1 | 14 13 1 2 | 41 27 | (-) 7301 | -0.036214 | | 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.043734 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.050331 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.049221 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.038960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034397 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7710774485 20.9820847055 2 0.7774096427 21.1543924772 3 1.0976912619 29.8696986715 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.560899052080288 @@ 4 2 -108.554566857792864 @@ 4 3 -108.234285238634712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0768 % Double Excitation Contribution : 9.9232 % ||T1||/||T2|| : 3.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.668311 | | 3 2 | 1 1 | 10 | | 0.668250 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.122360 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.104249 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.070610 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.122370 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.104258 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.070616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.189818 Printed all double excitations greater than 0.063002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0916 % Double Excitation Contribution : 8.9084 % ||T1||/||T2|| : 3.1977 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 | 17 | | 0.672194 | | 3 2 | 1 1 | 10 | | -0.672179 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.106322 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.060512 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.106322 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.064313 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.106324 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.106324 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.064314 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.060513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.190884 Printed all double excitations greater than 0.059694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6027 % Double Excitation Contribution : 84.3973 % ||T1||/||T2|| : 0.4300 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 | 17 | | 0.134637 | | 2 3 | 2 1 | 18 | | 0.243593 | | 3 2 | 1 1 | 10 | | 0.134637 | | 3 2 | 2 1 | 11 | | 0.243589 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.482442 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.431958 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.482445 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.431976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.079000 Printed all double excitations greater than 0.183736 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7640691559 20.7913793649 2 0.7771835564 21.1482403556 3 1.0990741346 29.9073285517 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.567907344608670 @@ 4 2 -108.554792944109138 @@ 4 3 -108.232902365939992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7238 % Double Excitation Contribution (+/-): 0.3075 % / 1.9687 % ||T1||/||T2|| : 6.5524 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 | 17 | | 0.696228 | | 3 2 | 1 1 | 10 | | 0.696241 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.052806 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.043674 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.032840 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.052805 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.043673 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.032839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197711 Printed all double excitations greater than 0.030174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2438 % Double Excitation Contribution (+/-): 0.3206 % / 2.4356 % ||T1||/||T2|| : 5.9398 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 | 17 | | -0.694485 | | 3 2 | 1 1 | 10 | | 0.694522 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.064456 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.045386 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.036938 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.064453 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.045382 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.036937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197225 Printed all double excitations greater than 0.033204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.0052 % Double Excitation Contribution (+/-): 0.1326 % / 58.8621 % ||T1||/||T2|| : 0.8337 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 | 17 | | 0.191595 | | 2 3 | 2 1 | 18 | | 0.405233 | | 3 2 | 1 1 | 10 | | 0.191579 | | 3 2 | 2 1 | 11 | | 0.405200 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.410705 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.352259 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.410739 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.352285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.128071 Printed all double excitations greater than 0.153616 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2848981979 7.7524743243 2 0.4275515286 11.6342689134 3 0.6045598309 16.4509098375 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.047078302614551 @@ 5 2 -108.904424971967217 @@ 5 3 -108.727416669598952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3625 % Double Excitation Contribution : 2.6375 % ||T1||/||T2|| : 6.0758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.692414 | | 7 3 | 1 1 | 51 | | 0.692414 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.035289 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.035289 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.039135 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.039135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197345 Printed all double excitations greater than 0.032481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7941 % Double Excitation Contribution : 3.2059 % ||T1||/||T2|| : 5.4948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | -0.407247 | | 5 1 | 2 3 | 30 | | 0.289626 | | 6 2 | 1 1 | 43 | | 0.588218 | | 7 3 | 1 1 | 51 | | 0.588218 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.044209 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.044209 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.036852 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.036852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0534 % Double Excitation Contribution : 5.9466 % ||T1||/||T2|| : 3.9770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.892545 | | 6 2 | 1 1 | 43 | | 0.222072 | | 7 3 | 1 1 | 51 | | 0.222072 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.048875 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.076443 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.101787 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.101787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.193962 Printed all double excitations greater than 0.048771 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1749338479 4.7601921460 2 0.2188416835 5.9549851307 3 0.5063433655 13.7783038607 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.157042652656273 @@ 5 2 -109.113134817041200 @@ 5 3 -108.825633135038089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4164 % Double Excitation Contribution (+/-): 0.1986 % / 0.3849 % ||T1||/||T2|| : 13.0523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.693175 | | 7 3 | 1 1 | 51 | | 0.693175 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004661 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003986 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.007281 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006228 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003779 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.003986 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.007281 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006228 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003779 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004661 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.012225 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.006640 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004251 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004247 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.014330 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.006655 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004320 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003420 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004018 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004453 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003420 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004018 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004453 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003685 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.010379 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.012225 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009697 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004723 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003461 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.011748 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006640 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.005002 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004251 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.014330 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.006655 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004320 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004247 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004330 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003220 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004330 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003220 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009626 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003687 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009626 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003687 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004208 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003147 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003724 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003341 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005582 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004208 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005622 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005844 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006958 | | 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | 0.003461 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003289 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008540 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003325 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003545 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009809 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008134 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003289 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003443 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009809 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009626 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003687 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009626 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003687 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003147 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003724 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003341 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005582 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004208 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004208 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009809 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005622 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005844 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006958 | | 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | 0.003461 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008134 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009809 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003289 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003289 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008540 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003325 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003545 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003443 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.010379 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.011748 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.005002 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009697 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004723 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003685 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.003056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3819 % Double Excitation Contribution (+/-): 0.1511 % / 0.4669 % ||T1||/||T2|| : 12.6805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.696002 | | 7 3 | 1 1 | 51 | | -0.696002 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004320 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004324 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.007336 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006471 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003808 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.004324 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.007336 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.006471 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003808 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004320 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.011568 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013754 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005322 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.011574 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005381 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004136 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.014678 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.006876 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004341 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003278 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004129 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004721 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004140 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004153 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003278 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004129 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004721 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004140 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.011731 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.011568 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.011574 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005381 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004153 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007810 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013754 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004482 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.005322 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014678 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | 0.006876 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.004341 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004136 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004007 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003165 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004007 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003165 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003150 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009564 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003697 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003220 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003880 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003460 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005530 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003807 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005871 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005833 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.007200 | | 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | 0.003419 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003902 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003266 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003432 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004563 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003284 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009526 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003532 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003914 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009488 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003973 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003399 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003220 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003150 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009564 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003697 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.003880 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003460 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.005530 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003807 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003973 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005871 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004563 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.005833 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.007200 | | 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | -0.003419 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003432 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003902 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009488 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003266 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.003284 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.009526 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003532 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003914 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003399 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005049 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.004791 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.003665 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004948 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.004949 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005049 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.004791 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.011731 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007810 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004482 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.003665 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004948 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.004949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4174 % Double Excitation Contribution (+/-): 0.5248 % / 1.0578 % ||T1||/||T2|| : 7.8858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.910045 | | 5 1 | 2 3 | 30 | | -0.353968 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.045800 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.045800 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036206 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025160 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2513928554 6.8407475746 2 0.5848165601 15.9136681082 3 0.7844771885 21.3467101790 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.080583645184703 @@ 6 2 -108.747159940471192 @@ 6 3 -108.547499312080731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3456 % Double Excitation Contribution : 5.6544 % ||T1||/||T2|| : 4.0848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.961590 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.051198 | | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.066123 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.125398 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.103550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.194263 Printed all double excitations greater than 0.047558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2722 % Double Excitation Contribution : 2.7278 % ||T1||/||T2|| : 5.9716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.921609 | | 5 2 | 2 1 | 26 | | -0.303160 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.037469 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.033856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.033032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3763 % Double Excitation Contribution : 5.6237 % ||T1||/||T2|| : 4.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.296035 | | 5 2 | 2 1 | 26 | | 0.916236 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.098310 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | 0.061153 | | 1 1 5 2 | 10 11 1 1 | 68 32 | 2672 | -0.085660 | | 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | 0.063519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194295 Printed all double excitations greater than 0.047428 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2132253250 5.8021562410 2 0.5378322791 14.6351607881 3 0.7685077628 20.9121600016 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.118751175568221 @@ 6 2 -108.794144221398369 @@ 6 3 -108.563468737744557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4839 % Double Excitation Contribution (+/-): 0.4712 % / 1.0448 % ||T1||/||T2|| : 8.0598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.981092 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026581 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.039475 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.050753 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.039386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.024626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2983 % Double Excitation Contribution (+/-): 0.1699 % / 0.5318 % ||T1||/||T2|| : 11.8958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.897594 | | 5 2 | 2 1 | 26 | | -0.361076 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.007001 | | 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008184 | | 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | -0.004087 | | 5 2 1 1 | 1 3 2 2 | 15 10 | (-) 771 | 0.004005 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008184 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004982 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.012402 | | 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003830 | | 5 2 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.004247 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.010607 | | 5 2 1 1 | 11 7 3 3 | 39 21 | (-) 1719 | 0.004036 | | 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | -0.003555 | | 7 2 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | -0.006764 | | 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | 0.005762 | | 7 2 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | 0.003451 | | 1 2 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.004150 | | 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003618 | | 1 2 5 1 | 8 4 2 3 | 79 18 | (-) 1507 | 0.003720 | | 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | 0.004315 | | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.006271 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.016413 | | 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | 0.004453 | | 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | 0.004457 | | 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | 0.003577 | | 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | 0.003803 | | 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | 0.006829 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.008744 | | 5 1 1 2 | 11 12 3 1 | 39 33 | (+) 2727 | 0.003452 | | 5 1 1 2 | 13 12 3 1 | 41 33 | (-) 2729 | -0.004228 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | 0.003622 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | 0.003639 | | 6 1 2 2 | 4 7 1 1 | 46 28 | (-) 2314 | 0.003524 | | 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.004435 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.005284 | | 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.005883 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.009716 | | 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.005334 | | 1 1 5 2 | 7 6 1 1 | 65 27 | (-) 2249 | 0.003681 | | 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | 0.004324 | | 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | 0.010318 | | 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | -0.007529 | | 1 1 5 2 | 13 6 1 1 | 71 27 | (-) 2255 | -0.004800 | | 1 1 5 2 | 6 6 2 1 | 77 27 | (-) 2261 | -0.003765 | | 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | 0.004168 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | -0.005387 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.006041 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | 0.005154 | | 1 1 5 2 | 12 11 1 1 | 70 32 | (+) 2674 | -0.004494 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | 0.003851 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | 0.005408 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | 0.010053 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | 0.011732 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | -0.007695 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | -0.007190 | | 1 1 5 2 | 4 11 2 1 | 75 32 | (+) 2679 | -0.004522 | | 1 1 5 2 | 4 11 2 1 | 75 32 | (-) 2679 | -0.006201 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.008792 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.010441 | | 6 1 1 1 | 5 11 1 3 | 5 37 | (-) 6437 | 0.004579 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.004923 | | 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | 0.004252 | | 6 1 1 1 | 7 12 1 3 | 7 38 | (-) 6494 | 0.003570 | | 6 1 1 1 | 1 12 3 3 | 17 38 | (+) 6504 | -0.004595 | | 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | 0.004708 | | 6 1 1 1 | 2 12 3 3 | 18 38 | (+) 6505 | 0.007930 | | 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.008519 | | 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | 0.003663 | | 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | 0.008656 | | 6 1 1 1 | 6 12 3 3 | 22 38 | (-) 6509 | -0.003652 | | 6 1 1 1 | 8 12 3 3 | 24 38 | (+) 6511 | -0.003977 | | 6 1 1 1 | 3 13 1 3 | 3 39 | (-) 6545 | 0.007161 | | 6 1 1 1 | 7 13 1 3 | 7 39 | (+) 6549 | -0.003616 | | 5 1 2 1 | 4 13 1 1 | 28 13 | (-) 5140 | -0.004346 | | 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.004159 | | 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004032 | | 5 1 2 1 | 9 10 1 3 | 33 36 | (+) 6410 | -0.003644 | | 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.003875 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.004904 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003716 | | 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.004738 | | 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | 0.006993 | | 5 1 2 1 | 12 11 1 3 | 36 37 | (-) 6468 | 0.003976 | | 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.003657 | | 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.006162 | | 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.009426 | | 5 1 2 1 | 6 13 1 3 | 30 39 | (-) 6572 | 0.003515 | | 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | 0.003652 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.011281 | | 2 1 5 1 | 4 12 1 2 | 45 25 | (-) 5817 | -0.004868 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | 0.004258 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.007935 | | 2 1 5 1 | 2 10 2 3 | 50 36 | (-) 6427 | -0.004584 | | 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | 0.003829 | | 2 1 5 1 | 3 13 1 3 | 44 39 | (+) 6586 | 0.006618 | | 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | -0.008392 | | 2 1 5 1 | 6 13 1 3 | 47 39 | (+) 6589 | 0.005099 | | 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | 0.006565 | | 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | 0.008667 | | 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.003791 | | 6 2 1 2 | 8 5 3 1 | 24 44 | (-) 6841 | 0.003655 | | 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | 0.008870 | | 5 2 2 2 | 7 1 1 1 | 31 40 | (-) 6628 | -0.003402 | | 5 2 2 2 | 9 1 1 1 | 33 40 | (+) 6630 | -0.003482 | | 5 2 2 2 | 7 5 1 1 | 31 44 | (-) 6848 | 0.004147 | | 8 2 3 2 | 3 3 1 1 | 41 42 | (-) 6748 | -0.003842 | | 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.005006 | | 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.005006 | | 6 5 1 5 | 6 7 3 2 | 22 74 | (-) 8489 | 0.004455 | | 7 4 1 1 | 6 2 3 2 | 22 5 | (-) 9149 | -0.004097 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.004904 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003716 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.006961 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.004504 | | 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | 0.007081 | | 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.007362 | | 7 2 1 3 | 3 2 1 1 | 3 18 | (+) 9845 | 0.003734 | | 8 3 1 1 | 3 3 1 3 | 3 17 | (-) 11001 | -0.003947 | | 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.006059 | | 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | 0.006923 | | 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | 0.004280 | | 6 3 3 1 | 3 2 1 3 | 20 16 | (-) 10987 | 0.003739 | | 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.003496 | | 6 3 3 1 | 2 4 1 3 | 19 18 | (-) 11048 | 0.003540 | | 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.008399 | | 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | 0.003941 | | 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005482 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.012120 | | 4 3 5 1 | 3 3 1 3 | 28 17 | (+) 11026 | 0.003859 | | 4 3 5 1 | 3 3 1 3 | 28 17 | (-) 11026 | 0.004479 | | 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | 0.004597 | | 4 3 5 1 | 2 4 2 3 | 30 18 | (-) 11059 | 0.004128 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.003580 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.004451 | | 7 1 2 3 | 6 8 1 1 | 15 32 | (+) 11478 | 0.003452 | | 6 1 3 3 | 7 6 1 1 | 24 30 | (+) 11425 | -0.004494 | | 6 1 3 3 | 7 6 1 1 | 24 30 | (-) 11425 | 0.004117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0317 % Double Excitation Contribution (+/-): 0.5406 % / 1.4278 % ||T1||/||T2|| : 7.0572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.380414 | | 5 2 | 2 1 | 26 | | 0.803779 | | 6 1 | 1 2 | 9 | | 0.367919 | | 6 1 | 2 3 | 18 | | 0.198723 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035465 | | 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.034351 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | -0.034063 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.039579 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | 0.029858 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | 0.029944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028060 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2513928554 6.8407475746 2 0.5848165601 15.9136681082 3 0.7844771885 21.3467101790 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.080583645184703 @@ 7 2 -108.747159940471192 @@ 7 3 -108.547499312080731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3456 % Double Excitation Contribution : 5.6544 % ||T1||/||T2|| : 4.0848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.961590 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.051198 | | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.066123 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.103550 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.125398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.194263 Printed all double excitations greater than 0.047558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2722 % Double Excitation Contribution : 2.7278 % ||T1||/||T2|| : 5.9716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.921609 | | 5 3 | 2 1 | 29 | | -0.303160 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.037469 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.033856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.033032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3763 % Double Excitation Contribution : 5.6237 % ||T1||/||T2|| : 4.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.296035 | | 5 3 | 2 1 | 29 | | 0.916236 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 9 3 1 1 | 67 27 | 2251 | -0.085660 | | 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | 0.063519 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.098310 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | 0.061153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194295 Printed all double excitations greater than 0.047428 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2132253250 5.8021562410 2 0.5378322791 14.6351607881 3 0.7685077628 20.9121600016 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.118751175568221 @@ 7 2 -108.794144221398369 @@ 7 3 -108.563468737744557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4839 % Double Excitation Contribution (+/-): 0.4712 % / 1.0448 % ||T1||/||T2|| : 8.0598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.981092 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026581 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.039386 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.050753 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.039475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.024626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2983 % Double Excitation Contribution (+/-): 0.1699 % / 0.5318 % ||T1||/||T2|| : 11.8958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.897594 | | 5 3 | 2 1 | 29 | | -0.361076 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.007001 | | 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008184 | | 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008184 | | 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | -0.004087 | | 5 3 1 1 | 4 3 2 2 | 18 10 | (-) 774 | 0.004005 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004982 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.012402 | | 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003830 | | 5 3 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.004247 | | 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | 0.004315 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.010607 | | 5 3 1 1 | 14 7 3 3 | 42 21 | (-) 1722 | 0.004036 | | 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | -0.003555 | | 7 3 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | -0.006764 | | 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | 0.005762 | | 7 3 3 1 | 7 5 1 3 | 57 19 | (-) 1569 | 0.003451 | | 1 3 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.004150 | | 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003618 | | 1 3 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | 0.003720 | | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.006271 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.003580 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.008744 | | 5 1 1 3 | 12 4 3 1 | 40 28 | (-) 2308 | -0.004228 | | 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | 0.003639 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.016413 | | 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | 0.004453 | | 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | 0.004457 | | 5 1 1 3 | 9 9 3 1 | 37 33 | (+) 2725 | -0.003452 | | 5 1 1 3 | 9 9 3 1 | 37 33 | (-) 2725 | 0.003524 | | 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | 0.003803 | | 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | 0.006829 | | 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | 0.003577 | | 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.004435 | | 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.006041 | | 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | 0.005154 | | 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | 0.005408 | | 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | 0.011732 | | 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | -0.007190 | | 1 1 5 3 | 3 3 2 1 | 74 27 | (-) 2258 | -0.006201 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.005284 | | 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.005883 | | 1 1 5 3 | 10 8 1 1 | 68 32 | (+) 2672 | 0.004494 | | 1 1 5 3 | 10 8 1 1 | 68 32 | (-) 2672 | -0.003765 | | 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.005334 | | 1 1 5 3 | 1 8 2 1 | 72 32 | (-) 2676 | 0.003681 | | 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | 0.004324 | | 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | 0.010318 | | 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | -0.007529 | | 1 1 5 3 | 7 8 2 1 | 78 32 | (-) 2682 | -0.004800 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.009716 | | 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | 0.004168 | | 5 4 2 1 | 5 2 1 2 | 29 5 | (-) 4701 | -0.004097 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.004904 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003716 | | 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.004504 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.008792 | | 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004032 | | 5 1 3 1 | 8 13 1 1 | 35 13 | (-) 6742 | -0.004346 | | 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.004159 | | 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | 0.003652 | | 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.005006 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.011281 | | 3 1 5 1 | 4 12 1 2 | 45 25 | (-) 7412 | -0.004868 | | 7 2 1 2 | 1 2 1 1 | 1 41 | (+) 8248 | -0.003644 | | 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.003875 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.004904 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003716 | | 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | 0.004258 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.007935 | | 7 2 1 2 | 2 2 3 1 | 18 41 | (-) 8265 | -0.004584 | | 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | 0.003829 | | 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.004738 | | 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | 0.006993 | | 7 2 1 2 | 4 3 1 1 | 4 42 | (-) 8306 | 0.003976 | | 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.003657 | | 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.006162 | | 7 2 1 2 | 4 5 2 1 | 12 44 | (+) 8424 | 0.006618 | | 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | -0.008392 | | 7 2 1 2 | 7 5 2 1 | 15 44 | (+) 8427 | 0.005099 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | -0.007081 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | 0.008667 | | 7 2 1 2 | 1 6 1 1 | 1 45 | (+) 8468 | -0.003482 | | 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.005006 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.006961 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.004923 | | 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | 0.004252 | | 8 2 2 2 | 2 4 1 1 | 26 43 | (-) 8383 | 0.007161 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.010441 | | 5 2 3 2 | 8 2 1 1 | 35 41 | (-) 8282 | 0.004579 | | 5 2 3 2 | 3 3 1 1 | 30 42 | (-) 8332 | 0.003570 | | 5 2 3 2 | 13 3 1 1 | 40 42 | (+) 8342 | -0.004595 | | 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | 0.004708 | | 5 2 3 2 | 14 3 1 1 | 41 42 | (+) 8343 | 0.007930 | | 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.008519 | | 5 2 3 2 | 3 4 1 1 | 30 43 | (+) 8387 | -0.003616 | | 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | 0.006565 | | 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | 0.003663 | | 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | 0.008656 | | 3 2 5 2 | 4 3 1 1 | 45 42 | (-) 8347 | -0.003652 | | 3 2 5 2 | 6 3 1 1 | 47 42 | (+) 8349 | -0.003977 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.007362 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.009426 | | 3 2 5 2 | 5 4 2 1 | 53 43 | (-) 8410 | 0.003515 | | 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | 0.008870 | | 3 2 5 2 | 6 5 2 1 | 54 44 | (-) 8466 | -0.003402 | | 7 3 1 3 | 1 1 2 1 | 9 47 | (-) 8586 | -0.003842 | | 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.003791 | | 3 3 5 3 | 6 2 1 1 | 47 48 | (+) 8679 | -0.003734 | | 3 3 5 3 | 6 2 1 1 | 47 48 | (-) 8679 | 0.004147 | | 3 3 5 3 | 6 2 2 1 | 54 48 | (-) 8686 | 0.003655 | | 7 5 1 5 | 6 7 3 2 | 22 74 | (-) 10084 | 0.004455 | | 7 2 2 1 | 7 3 1 3 | 16 17 | (-) 11014 | 0.004117 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.004451 | | 8 1 1 2 | 3 10 2 1 | 6 31 | (-) 11438 | -0.003947 | | 8 1 1 2 | 3 11 3 1 | 9 32 | (-) 11472 | 0.003540 | | 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.008399 | | 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | -0.003941 | | 7 1 2 2 | 1 9 1 1 | 10 30 | (-) 11411 | 0.003739 | | 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.003496 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.012120 | | 7 1 2 2 | 8 11 1 1 | 17 32 | (+) 11480 | 0.003452 | | 7 1 2 2 | 8 11 1 1 | 17 32 | (-) 11480 | -0.004128 | | 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005482 | | 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | 0.005387 | | 6 1 3 2 | 1 10 1 1 | 18 31 | (+) 11450 | 0.003859 | | 6 1 3 2 | 1 10 1 1 | 18 31 | (-) 11450 | 0.004479 | | 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | 0.004597 | | 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | -0.003622 | | 4 1 5 2 | 1 9 1 1 | 26 30 | (+) 11427 | -0.004494 | | 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.006059 | | 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | -0.003851 | | 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | -0.010053 | | 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | 0.007695 | | 4 1 5 2 | 3 9 2 1 | 31 30 | (+) 11432 | 0.004522 | | 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | 0.004280 | | 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | 0.006923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0317 % Double Excitation Contribution (+/-): 0.5406 % / 1.4278 % ||T1||/||T2|| : 7.0572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.380414 | | 5 3 | 2 1 | 29 | | 0.803779 | | 7 1 | 1 2 | 9 | | 0.367919 | | 7 1 | 2 3 | 18 | | 0.198723 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035465 | | 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.039579 | | 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | 0.029944 | | 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.034351 | | 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | 0.034063 | | 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | -0.029858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028060 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2589263514 7.0457444312 2 0.2848983065 7.7524772783 3 0.9007002199 24.5092997411 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.073050149092822 @@ 8 2 -109.047078194058869 @@ 8 3 -108.431276280656448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8110 % Double Excitation Contribution : 2.1890 % ||T1||/||T2|| : 6.6845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.692702 | | 7 2 | 1 1 | 10 | | 0.692707 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008666 | | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | 0.005999 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008666 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | -0.005999 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.014689 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.013166 | | 5 3 1 2 | 13 2 1 1 | 13 11 | 853 | -0.007560 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.014689 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.013165 | | 5 3 1 2 | 6 2 2 1 | 20 11 | 860 | 0.007559 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012540 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.006554 | | 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | 0.006625 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.009702 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.028121 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.020755 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.009495 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.007359 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008862 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008862 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.024890 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.024686 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.010314 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.007359 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.010040 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013158 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.005949 | | 1 3 5 2 | 12 6 2 1 | 83 15 | 1259 | -0.006475 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.009701 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.024890 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.024687 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.010314 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.007358 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.028120 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.020755 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.009494 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.007358 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.010041 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012540 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.006554 | | 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | -0.006625 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013158 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.005949 | | 1 2 5 3 | 12 2 1 1 | 70 18 | 1498 | 0.006474 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.008117 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006453 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.008117 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006453 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020254 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007563 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020254 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007563 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.005996 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008143 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006112 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.005979 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.011446 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.008465 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.008465 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.009143 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.009143 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006201 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.006970 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.006970 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.006688 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.020332 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006201 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.006688 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.006994 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.020332 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020254 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007562 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020254 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007562 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.008465 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.005995 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008142 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006112 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.005980 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.011447 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.008465 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006201 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.006970 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006201 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.009143 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.009143 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.006970 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.020331 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.020331 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.006688 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.006688 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.006994 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.009702 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006742 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.007359 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009783 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.013719 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008643 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006015 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.010041 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.014337 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.010673 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.007359 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.006785 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006742 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.009701 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.007358 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.010673 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.007358 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008643 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.014337 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.013719 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006015 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.010041 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.006786 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.005918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3626 % Double Excitation Contribution : 2.6374 % ||T1||/||T2|| : 6.0758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.692416 | | 7 2 | 1 1 | 10 | | 0.692413 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.039133 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.039133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197345 Printed all double excitations greater than 0.032480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6553 % Double Excitation Contribution : 6.3447 % ||T1||/||T2|| : 3.8420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.678268 | | 7 2 | 2 1 | 11 | | 0.678233 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.072493 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.085600 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.085593 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.072498 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.055691 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.055697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.193551 Printed all double excitations greater than 0.050377 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2188411420 5.9549703958 2 0.2563379779 6.9753112044 3 0.8940022949 24.3270399308 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.113135358539893 @@ 8 2 -109.075638522630157 @@ 8 3 -108.437974205645062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3819 % Double Excitation Contribution (+/-): 0.1511 % / 0.4669 % ||T1||/||T2|| : 12.6805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.696001 | | 7 2 | 1 1 | 10 | | 0.696004 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004320 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004320 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.007337 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.006471 | | 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003809 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.007337 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.006471 | | 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003808 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006424 | | 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003313 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.011956 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.009512 | | 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.004630 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004324 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004324 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014289 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.011117 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.005034 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004784 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.011730 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014289 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.007810 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.011117 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004482 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.005034 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.011956 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.009512 | | 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.004630 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006424 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | -0.003314 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004784 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.004008 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003165 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.004007 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003165 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009564 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003697 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003149 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003221 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003879 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003460 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005530 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003808 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005871 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004563 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003284 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009526 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.005833 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.007199 | | 6 1 1 3 | 6 1 3 1 | 22 25 | (+) 3778 | 0.003419 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003973 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003431 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003531 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003914 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004948 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003902 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003267 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003399 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009488 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003149 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003221 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009564 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003697 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003808 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003880 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003460 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005530 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005870 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.005833 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.007199 | | 7 1 1 2 | 8 7 2 1 | 16 28 | (+) 6852 | 0.003419 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003431 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004563 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003902 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003973 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004948 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009488 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003267 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003284 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009526 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003531 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003914 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003399 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005049 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004791 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003279 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.003666 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004129 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004721 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004992 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004136 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003504 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004949 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006947 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003599 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003278 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011731 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.007810 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003279 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004482 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005049 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004791 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.003666 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003505 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003599 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004136 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006947 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004992 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004949 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003278 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004129 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1857 % Double Excitation Contribution (+/-): 0.1834 % / 0.6309 % ||T1||/||T2|| : 11.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.697463 | | 7 2 | 1 1 | 10 | | -0.697443 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.019466 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.019466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3472 % Double Excitation Contribution (+/-): 0.3220 % / 1.3308 % ||T1||/||T2|| : 7.7139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.692130 | | 7 2 | 2 1 | 11 | | 0.692045 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.031123 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.037634 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.037631 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.031124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198340 Printed all double excitations greater than 0.025712 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.3319765005351201 Iter. 1: Coupled cluster CCSD energy : -109.2224320415059680 Iter. 2: Coupled cluster CCSD energy : -109.2596033380709315 Iter. 3: Coupled cluster CCSD energy : -109.2640482672869524 Iter. 4: Coupled cluster CCSD energy : -109.2673994968154432 Iter. 5: Coupled cluster CCSD energy : -109.2681260535191541 Iter. 6: Coupled cluster CCSD energy : -109.2682657750342372 Iter. 7: Coupled cluster CCSD energy : -109.2683070416136673 Iter. 8: Coupled cluster CCSD energy : -109.2683156758658356 Iter. 9: Coupled cluster CCSD energy : -109.2683151547650340 Iter. 10: Coupled cluster CCSD energy : -109.2683155370646944 Iter. 11: Coupled cluster CCSD energy : -109.2683152772562778 Iter. 12: Coupled cluster CCSD energy : -109.2683154209367586 Iter. 13: Coupled cluster CCSD energy : -109.2683153604358210 Iter. 14: Coupled cluster CCSD energy : -109.2683153878091815 Iter. 15: Coupled cluster CCSD energy : -109.2683153902742674 CCSD energy converged to within 0.10D-07 is -109.268315390274 Final 2-norm of the CC vector function: 4.08821550D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8071491021 Total RSTAR energy: -109.3319765005 Total CCSD energy: -109.2683153903 +--------------------------------------------+ ! 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: 13845 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 0.4325738832 11.7709341344 2 0.5735691470 15.6076104302 3 0.5778353701 15.7237002664 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.835741507095008 @@ 1 2 -108.694746243265769 @@ 1 3 -108.690480020156571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2104 % Double Excitation Contribution : 98.7896 % ||T1||/||T2|| : 0.1107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.065820 | | 2 2 | 2 1 | 41 | | -0.025720 | | 3 3 | 1 1 | 47 | | 0.065820 | | 3 3 | 2 1 | 48 | | -0.025720 | | 5 5 | 1 2 | 68 | | -0.034439 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.382184 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.382184 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.765141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.022004 Printed all double excitations greater than 0.198786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3138 % Double Excitation Contribution : 94.6862 % ||T1||/||T2|| : 0.2369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.154886 | | 2 2 | 2 1 | 41 | | 0.047270 | | 3 3 | 1 1 | 47 | | 0.154886 | | 3 3 | 2 1 | 48 | | -0.047270 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.286444 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.286444 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.591875 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.591875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.046103 Printed all double excitations greater than 0.194614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5519 % Double Excitation Contribution : 88.4481 % ||T1||/||T2|| : 0.3614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.227911 | | 2 2 | 2 1 | 41 | | 0.070014 | | 3 3 | 1 1 | 47 | | 0.227911 | | 3 3 | 2 1 | 48 | | -0.070014 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.531291 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.531291 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.293526 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.293526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.067976 Printed all double excitations greater than 0.188094 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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 0.6155976665 16.7512646223 2 0.6240707668 16.9818294087 3 0.6885660090 18.7368342241 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.652717723760276 @@ 1 2 -108.644244623505926 @@ 1 3 -108.579749381299152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3194 % Double Excitation Contribution (+/-): 0.3646 % / 1.3161 % ||T1||/||T2|| : 7.6486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.965820 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.026705 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.042727 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.042727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.7085 % Double Excitation Contribution (+/-): 61.0076 % / 7.2839 % ||T1||/||T2|| : 0.6814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.197989 | | 2 2 | 1 1 | 40 | | 0.333037 | | 3 3 | 1 1 | 47 | | 0.333037 | | 5 5 | 1 2 | 68 | | 0.180349 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.748495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.112621 Printed all double excitations greater than 0.165277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0655 % Double Excitation Contribution (+/-): 1.0782 % / 4.8563 % ||T1||/||T2|| : 3.9813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.214699 | | 5 5 | 1 2 | 68 | | -0.856413 | | 5 5 | 2 2 | 69 | | 0.302470 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.061193 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.061193 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.076827 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.106329 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.106329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.193975 Printed all double excitations greater than 0.048722 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.4365812953 11.8799813662 2 0.5799753518 15.7819321296 3 0.6195558535 16.8589723703 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.831734094941439 @@ 2 2 -108.688340038493251 @@ 2 3 -108.648759536730623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.8361 % Double Excitation Contribution : 37.1639 % ||T1||/||T2|| : 1.3003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.779758 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.454732 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.174330 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.278798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.158538 Printed all double excitations greater than 0.121924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.8718 % Double Excitation Contribution : 70.1282 % ||T1||/||T2|| : 0.6527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.535766 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.393706 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.291874 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.613453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.109310 Printed all double excitations greater than 0.167485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2152 % Double Excitation Contribution : 80.7848 % ||T1||/||T2|| : 0.4877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.369393 | | 2 1 | 1 3 | 15 | | -0.096151 | | 6 5 | 1 2 | 46 | | 0.210298 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.438838 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.183321 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.718300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.087670 Printed all double excitations greater than 0.179761 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.3794866464 10.3263569388 2 0.4864129352 13.2359692639 3 0.5477086784 14.9039112823 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.888828743836214 @@ 2 2 -108.781902455093004 @@ 2 3 -108.720606711904068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3905 % Double Excitation Contribution (+/-): 0.1517 % / 3.4578 % ||T1||/||T2|| : 5.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.967726 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.042710 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049492 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.111732 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.076590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196357 Printed all double excitations greater than 0.037997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6954 % Double Excitation Contribution (+/-): 13.2767 % / 83.0279 % ||T1||/||T2|| : 0.1959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.056878 | | 2 1 | 1 3 | 15 | | 0.155761 | | 2 1 | 2 3 | 16 | | -0.049773 | | 6 5 | 1 2 | 46 | | 0.059552 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.601100 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.351564 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.640298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.038447 Printed all double excitations greater than 0.196270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6113 % Double Excitation Contribution (+/-): 38.4083 % / 50.9804 % ||T1||/||T2|| : 0.3445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.313671 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.602747 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.534334 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.430407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.065150 Printed all double excitations greater than 0.189091 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.4365812953 11.8799813662 2 0.5799753518 15.7819321296 3 0.6195558535 16.8589723703 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.831734094941439 @@ 3 2 -108.688340038493237 @@ 3 3 -108.648759536730637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.8361 % Double Excitation Contribution : 37.1639 % ||T1||/||T2|| : 1.3003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.779758 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.174330 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.454732 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.278798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.158538 Printed all double excitations greater than 0.121924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.8718 % Double Excitation Contribution : 70.1282 % ||T1||/||T2|| : 0.6527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.535766 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.393706 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.613453 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.291874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.109310 Printed all double excitations greater than 0.167485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2152 % Double Excitation Contribution : 80.7848 % ||T1||/||T2|| : 0.4877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.369393 | | 3 1 | 1 3 | 15 | | -0.096151 | | 7 5 | 1 2 | 46 | | 0.210298 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.183321 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.438838 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.718300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.087670 Printed all double excitations greater than 0.179761 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.3794866464 10.3263569388 2 0.4864129352 13.2359692639 3 0.5477086784 14.9039112823 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.888828743836214 @@ 3 2 -108.781902455093004 @@ 3 3 -108.720606711904068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3905 % Double Excitation Contribution (+/-): 0.1517 % / 3.4578 % ||T1||/||T2|| : 5.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.967726 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.111732 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049492 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.042710 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.076590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196357 Printed all double excitations greater than 0.037997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6954 % Double Excitation Contribution (+/-): 13.2767 % / 83.0279 % ||T1||/||T2|| : 0.1959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.056878 | | 3 1 | 1 3 | 15 | | 0.155761 | | 3 1 | 2 3 | 16 | | -0.049773 | | 7 5 | 1 2 | 46 | | 0.059552 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.601100 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.351564 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.640298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.038447 Printed all double excitations greater than 0.196270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6113 % Double Excitation Contribution (+/-): 38.4083 % / 50.9804 % ||T1||/||T2|| : 0.3445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.313671 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.534334 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.602747 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.430407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.065150 Printed all double excitations greater than 0.189091 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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 0.4942364343 13.4488575039 2 0.5735689767 15.6076057951 3 0.5778356199 15.7237070623 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.774078955988344 @@ 4 2 -108.694746413604847 @@ 4 3 -108.690479770410775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0203 % Double Excitation Contribution : 99.9797 % ||T1||/||T2|| : 0.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.010086 | | 3 2 | 5 1 | 14 | | -0.010087 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.489625 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.489629 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.489629 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.489625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.002853 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8342 % Double Excitation Contribution : 97.1658 % ||T1||/||T2|| : 0.1708 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 | 17 | | -0.113116 | | 2 3 | 2 1 | 18 | | 0.034520 | | 3 2 | 1 1 | 10 | | -0.113116 | | 3 2 | 2 1 | 11 | | 0.034520 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.641408 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.223002 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.641408 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.223002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.033670 Printed all double excitations greater than 0.197145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5123 % Double Excitation Contribution : 93.4877 % ||T1||/||T2|| : 0.2639 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 | 17 | | -0.171121 | | 2 3 | 2 1 | 18 | | 0.052570 | | 3 2 | 1 1 | 10 | | -0.171121 | | 3 2 | 2 1 | 11 | | 0.052570 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.619268 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.619268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9116 Printed all single excitations greater than 0.051038 Printed all double excitations greater than 0.193378 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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 0.4309755362 11.7274409017 2 0.4899078012 13.3310694061 3 0.5922034187 16.1146747578 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.837339854033672 @@ 4 2 -108.778407589067044 @@ 4 3 -108.676111971535335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3642 % Double Excitation Contribution (+/-): 0.0751 % / 99.5608 % ||T1||/||T2|| : 0.0605 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 | 17 | | -0.039567 | | 3 2 | 1 1 | 10 | | -0.039567 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.492428 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.479802 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.492428 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.479802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.012069 Printed all double excitations greater than 0.199636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5099 % Double Excitation Contribution (+/-): 0.1825 % / 98.3076 % ||T1||/||T2|| : 0.1238 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 | 17 | | -0.082909 | | 3 2 | 1 1 | 10 | | 0.082909 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.501694 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.465450 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.501694 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.465450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.024576 Printed all double excitations greater than 0.198484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7939 % Double Excitation Contribution (+/-): 3.2063 % / 80.9998 % ||T1||/||T2|| : 0.4331 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 | 17 | | 0.266287 | | 2 3 | 2 1 | 18 | | -0.084213 | | 3 2 | 1 1 | 10 | | -0.266287 | | 3 2 | 2 1 | 11 | | 0.084213 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.550108 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.319899 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.343572 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.319899 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.343572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.079483 Printed all double excitations greater than 0.183528 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2438385187 6.6351836166 2 0.4163897540 11.3305415767 3 0.6218763918 16.9221174275 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.024476871609480 @@ 5 2 -108.851925636292350 @@ 5 3 -108.646438998507861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8495 % Double Excitation Contribution : 4.1505 % ||T1||/||T2|| : 4.8055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.686173 | | 7 3 | 1 1 | 51 | | 0.686173 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.053358 | | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.047934 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.053358 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.047934 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.048007 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.053341 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.048007 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.053341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1578 % Double Excitation Contribution : 3.8422 % ||T1||/||T2|| : 5.0027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | -0.432928 | | 5 1 | 2 3 | 30 | | 0.321583 | | 6 2 | 1 1 | 43 | | 0.565781 | | 7 3 | 1 1 | 51 | | 0.565781 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.050601 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.050601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196120 Printed all double excitations greater than 0.039203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8633 % Double Excitation Contribution : 6.1367 % ||T1||/||T2|| : 3.9109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.861108 | | 6 2 | 1 1 | 43 | | 0.245188 | | 7 3 | 1 1 | 51 | | 0.245188 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.051147 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.067734 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.078107 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.078107 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.053716 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.052516 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.053716 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.052516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.193766 Printed all double excitations greater than 0.049545 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1203927195 3.2760525468 2 0.1761248174 4.7926000747 3 0.4921673186 13.3925540011 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.147922670757964 @@ 5 2 -109.092190572892179 @@ 5 3 -108.776148071709443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4162 % Double Excitation Contribution (+/-): 0.1657 % / 0.4181 % ||T1||/||T2|| : 13.0497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.692785 | | 7 3 | 1 1 | 51 | | 0.692785 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004961 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003718 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006706 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005947 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003409 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.003718 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006706 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005947 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003409 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004961 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.005992 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003551 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004862 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003264 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003269 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003286 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008395 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004016 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004265 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004834 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003551 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003269 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004016 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003286 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004265 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004834 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003352 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008493 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005992 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008917 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004061 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010405 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004001 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.008395 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004862 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003264 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004181 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003215 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004181 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003215 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003683 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011360 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003332 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003683 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003957 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011360 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003957 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005737 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003997 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004408 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003212 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003465 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003905 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003292 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003368 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006638 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003310 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004198 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005737 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003336 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005002 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004531 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006245 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003257 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003663 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013023 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004060 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003113 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004153 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011811 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003069 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003257 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007947 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003663 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003887 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004347 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011811 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011360 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003957 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003683 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011360 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003332 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003683 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003957 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003997 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004408 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003212 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003465 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003905 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003292 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003368 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006638 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005737 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003310 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004198 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005737 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003336 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003257 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011811 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005002 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004531 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006245 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003257 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007947 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011811 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003069 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003663 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003663 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013023 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004060 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003113 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.004153 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003887 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004347 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008493 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010405 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004001 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008917 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004061 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.003056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3383 % Double Excitation Contribution (+/-): 0.0930 % / 0.5687 % ||T1||/||T2|| : 12.2528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.695529 | | 7 3 | 1 1 | 51 | | -0.695529 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004819 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003798 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006862 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005932 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003470 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.003798 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006862 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005932 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003470 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004819 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.015315 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.015266 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005771 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003744 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012456 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005022 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004673 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003325 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.007638 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003930 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004158 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004992 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003959 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003626 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003744 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003325 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003930 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004158 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004992 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003959 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003352 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.015315 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012456 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005022 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003626 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003513 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.015266 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.005771 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.007638 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004673 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003870 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003870 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003682 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011587 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003392 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003721 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004026 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003449 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003650 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004103 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003331 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003721 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003799 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003397 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003375 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006487 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003624 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004118 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005305 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003375 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004980 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003856 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006080 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003935 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003674 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004199 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005347 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013530 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004115 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004370 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011677 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003510 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004150 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003677 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004303 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003449 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003682 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011587 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003392 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003721 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004026 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003650 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004103 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003331 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003721 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003799 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003397 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003375 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006487 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003624 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004118 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005305 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003375 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003510 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004150 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004980 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005347 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003856 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.006080 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004199 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003935 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011677 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003674 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.013530 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004115 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004370 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003677 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004303 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005209 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006314 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.006366 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004846 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004903 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006955 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005209 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006314 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.003352 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.006366 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.003513 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004846 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004903 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4966 % Double Excitation Contribution (+/-): 0.2368 % / 1.2666 % ||T1||/||T2|| : 8.0941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.886111 | | 5 1 | 2 3 | 30 | | -0.402644 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.037432 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.037432 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.028852 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.028852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024523 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2387133118 6.4957196444 2 0.5456092181 14.8467820622 3 0.7031635691 19.1340540404 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.029602078439254 @@ 6 2 -108.722706172174696 @@ 6 3 -108.565151821203258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3321 % Double Excitation Contribution : 5.6679 % ||T1||/||T2|| : 4.0796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.961287 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.055055 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.134415 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.080952 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.051282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194249 Printed all double excitations greater than 0.047615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2983 % Double Excitation Contribution : 4.7017 % ||T1||/||T2|| : 4.5021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.896177 | | 5 2 | 2 1 | 26 | | -0.330798 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.087722 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.055797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195242 Printed all double excitations greater than 0.043367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.2436 % Double Excitation Contribution : 49.7564 % ||T1||/||T2|| : 1.0049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.664822 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.512676 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.180990 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.366923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.141765 Printed all double excitations greater than 0.141076 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1942435432 5.2856356837 2 0.4980111814 13.5515735985 3 0.6940884719 18.8871080854 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.074071847095340 @@ 6 2 -108.770304208851996 @@ 6 3 -108.574226918343115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7268 % Double Excitation Contribution (+/-): 0.2166 % / 1.0566 % ||T1||/||T2|| : 8.8058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.981346 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024390 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031584 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.048041 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.024146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9928 % Double Excitation Contribution (+/-): 0.1363 % / 0.8709 % ||T1||/||T2|| : 9.9138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.883766 | | 5 2 | 2 1 | 26 | | -0.388346 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.032899 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.027696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.0911 % Double Excitation Contribution (+/-): 4.3252 % / 37.5837 % ||T1||/||T2|| : 1.1773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.721101 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.313664 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.195355 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.468124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.152435 Printed all double excitations greater than 0.129474 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2387133118 6.4957196444 2 0.5456092181 14.8467820622 3 0.7031635691 19.1340540404 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.029602078439254 @@ 7 2 -108.722706172174696 @@ 7 3 -108.565151821203258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3321 % Double Excitation Contribution : 5.6679 % ||T1||/||T2|| : 4.0796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.961287 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.055055 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.080952 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.134415 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.051282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194249 Printed all double excitations greater than 0.047615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2983 % Double Excitation Contribution : 4.7017 % ||T1||/||T2|| : 4.5021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.896177 | | 5 3 | 2 1 | 29 | | -0.330798 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.087722 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.055797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195242 Printed all double excitations greater than 0.043367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.2436 % Double Excitation Contribution : 49.7564 % ||T1||/||T2|| : 1.0049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.664822 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.180990 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.512676 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.366923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.141765 Printed all double excitations greater than 0.141076 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1942435432 5.2856356837 2 0.4980111814 13.5515735985 3 0.6940884719 18.8871080854 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.074071847095340 @@ 7 2 -108.770304208851996 @@ 7 3 -108.574226918343115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7268 % Double Excitation Contribution (+/-): 0.2166 % / 1.0566 % ||T1||/||T2|| : 8.8058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.981346 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024390 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.024146 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.048041 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9928 % Double Excitation Contribution (+/-): 0.1363 % / 0.8709 % ||T1||/||T2|| : 9.9138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.883766 | | 5 3 | 2 1 | 29 | | -0.388346 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.032899 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.027696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.0911 % Double Excitation Contribution (+/-): 4.3252 % / 37.5837 % ||T1||/||T2|| : 1.1773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.721101 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.195355 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.313664 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.468124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.152435 Printed all double excitations greater than 0.129474 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2229151729 6.0658304166 2 0.2438385657 6.6351848955 3 0.8596426083 23.3920652972 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.045400217354356 @@ 8 2 -109.024476824609692 @@ 8 3 -108.408672781994142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1422 % Double Excitation Contribution : 2.8578 % ||T1||/||T2|| : 5.8302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.689832 | | 7 2 | 1 1 | 10 | | 0.689832 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008884 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008884 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.012695 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.011298 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.012695 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.011298 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013057 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012578 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.030814 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.018586 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.008143 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009288 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.007241 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.007241 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.025210 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.024282 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.009531 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009288 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014059 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014946 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012578 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.025210 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.024282 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.009531 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009288 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.030814 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.018586 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.008143 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009288 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014059 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013057 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014946 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.007307 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.007307 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022797 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007867 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022797 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007867 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007590 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007550 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007807 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007096 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.012792 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.011009 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011009 | | 6 4 1 2 | 7 3 2 1 | 15 24 | 3716 | -0.006790 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010849 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010849 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006777 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008621 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008621 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007385 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.023888 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006777 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007385 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007422 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009094 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023888 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022797 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007867 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022797 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007867 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.011009 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007590 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007550 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007807 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007096 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.012792 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011009 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006777 | | 7 1 1 2 | 1 6 2 1 | 9 27 | 6790 | 0.006790 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008621 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006777 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010849 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010849 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008621 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.023888 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023888 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007385 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007385 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007422 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009094 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012578 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.018450 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.015676 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009288 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009889 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016649 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009427 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.012846 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006981 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014059 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018538 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.021372 | | 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | 0.006873 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009288 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007772 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.018450 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.015676 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012578 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009288 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.012846 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.021372 | | 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | -0.006873 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009288 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009427 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018538 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016649 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006981 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014059 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007772 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197121 Printed all double excitations greater than 0.006762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8495 % Double Excitation Contribution : 4.1505 % ||T1||/||T2|| : 4.8056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.686174 | | 7 2 | 1 1 | 10 | | 0.686174 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.048008 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.053341 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.048008 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.053341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195806 Printed all double excitations greater than 0.040746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9587 % Double Excitation Contribution : 16.0413 % ||T1||/||T2|| : 2.2878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.640750 | | 7 2 | 2 1 | 11 | | 0.640732 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.092353 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.117605 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.117603 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.092355 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.082463 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.082461 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.127557 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.109066 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.127559 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.109068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.183258 Printed all double excitations greater than 0.080103 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1761245147 4.7925918393 2 0.2126135705 5.7855095538 3 0.7649086392 20.8142228667 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.092190875536204 @@ 8 2 -109.055701819821778 @@ 8 3 -108.503406751076554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3383 % Double Excitation Contribution (+/-): 0.0930 % / 0.5687 % ||T1||/||T2|| : 12.2526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.695528 | | 7 2 | 1 1 | 10 | | 0.695528 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004819 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004819 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006861 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005932 | | 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003470 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006861 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005932 | | 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003470 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006939 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.008759 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007619 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.003798 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.003798 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014198 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009526 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004025 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004043 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.003351 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014198 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003512 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009526 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004025 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.008759 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007619 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006939 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004043 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003871 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003871 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011587 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004026 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003682 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003449 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.003392 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003721 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003651 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004101 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003330 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003721 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003800 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003397 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003375 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006488 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005304 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003625 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004118 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003374 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004980 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005348 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013529 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004115 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003856 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006080 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003510 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004149 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004199 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004369 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004903 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003935 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003674 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003677 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004303 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011678 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003682 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003449 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.003392 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003721 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011587 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004026 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005304 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003651 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004101 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003330 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003721 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003800 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003397 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003375 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006488 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003625 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004118 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003374 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004980 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003856 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006080 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004199 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003510 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005348 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003935 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004149 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004903 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011678 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003674 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013529 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004115 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.004369 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003677 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004303 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005209 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006314 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.007480 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006438 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004846 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004158 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004992 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005213 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004673 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003744 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006955 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003325 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008716 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006949 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003930 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.003351 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.007480 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003512 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006438 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005209 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006314 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004846 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006949 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004673 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003325 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008716 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005213 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003744 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006955 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003930 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004158 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9377 % Double Excitation Contribution (+/-): 0.1119 % / 0.9504 % ||T1||/||T2|| : 9.6507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.695980 | | 7 2 | 1 1 | 10 | | -0.695980 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.023900 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.026730 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.023900 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.026730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2638 % Double Excitation Contribution (+/-): 0.5862 % / 96.1501 % ||T1||/||T2|| : 0.1837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.079432 | | 6 3 | 2 1 | 19 | | -0.037643 | | 7 2 | 2 1 | 11 | | -0.037643 | | 8 1 | 1 3 | 7 | | -0.149085 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.675901 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.675901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.036132 Printed all double excitations greater than 0.196709 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.2683153902742674 Iter. 1: Coupled cluster CC3 energy : -109.3110885209975152 Iter. 2: Coupled cluster CC3 energy : -109.3021696331186092 Iter. 3: Coupled cluster CC3 energy : -109.3036321936581317 Iter. 4: Coupled cluster CC3 energy : -109.3039481322755080 Iter. 5: Coupled cluster CC3 energy : -109.3040642433858238 Iter. 6: Coupled cluster CC3 energy : -109.3041285295677199 Iter. 7: Coupled cluster CC3 energy : -109.3041482406301697 Iter. 8: Coupled cluster CC3 energy : -109.3041520846588242 Iter. 9: Coupled cluster CC3 energy : -109.3041528463988215 Iter. 10: Coupled cluster CC3 energy : -109.3041527990495183 Iter. 11: Coupled cluster CC3 energy : -109.3041529992165977 Iter. 12: Coupled cluster CC3 energy : -109.3041530036351645 CC3 energy converged to within 0.10D-07 is -109.304153003635 Final 2-norm of the CC vector function: 3.07166239D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8071491021 Total RSTAR energy: -109.2683153903 Total CC3 energy: -109.3041530036 +--------------------------------------------+ ! 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: 13845 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= 0.577835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3477497686 9.4627525631 2 0.4789236201 13.0321746325 3 0.4969596164 13.5229590581 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.956403235004657 @@ 1 2 -108.825229383582240 @@ 1 3 -108.807193387256333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7858 % Double Excitation Contribution : 99.2142 % ||T1||/||T2|| : 0.0890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.021833 | | 2 2 | 1 1 | 40 | | 0.053274 | | 2 2 | 2 1 | 41 | | -0.021662 | | 3 3 | 1 1 | 47 | | 0.053274 | | 3 3 | 2 1 | 48 | | -0.021662 | | 5 5 | 1 2 | 68 | | -0.020460 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.375451 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.375451 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.770807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.017729 Printed all double excitations greater than 0.199213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2019 % Double Excitation Contribution : 99.7981 % ||T1||/||T2|| : 0.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 29 | | 0.020361 | | 2 2 | 1 1 | 40 | | -0.023535 | | 2 2 | 2 1 | 41 | | 0.011357 | | 3 3 | 1 1 | 47 | | 0.023535 | | 3 3 | 2 1 | 48 | | -0.011357 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.277258 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.277258 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.592582 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.592582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.008987 Printed all double excitations greater than 0.199798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1445 % Double Excitation Contribution : 95.8555 % ||T1||/||T2|| : 0.2079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.131659 | | 2 2 | 2 1 | 41 | | 0.051580 | | 3 3 | 1 1 | 47 | | 0.131659 | | 3 3 | 2 1 | 48 | | -0.051580 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.447074 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.447074 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.313094 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.313094 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.354608 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.354608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.040716 Printed all double excitations greater than 0.195812 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= 0.496960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350240 9.530528 2 0.482295 13.123920 3 0.499483 13.591635 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= 0.499483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350168 9.528545 2 0.482195 13.121205 3 0.499411 13.589669 Converged root to diff. 0.000072 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.804741831645956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7955 % Double Excitation Contribution : 99.2045 % ||T1||/||T2|| : 0.0895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.021582 | | 2 2 | 1 1 | 40 | | 0.053629 | | 2 2 | 2 1 | 41 | | -0.021780 | | 3 3 | 1 1 | 47 | | 0.053629 | | 3 3 | 2 1 | 48 | | -0.021780 | | 5 5 | 1 2 | 68 | | -0.020874 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.375579 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.375579 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.770569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.017838 Printed all double excitations greater than 0.199203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1893 % Double Excitation Contribution : 99.8107 % ||T1||/||T2|| : 0.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 29 | | 0.019454 | | 2 2 | 1 1 | 40 | | -0.022875 | | 2 2 | 2 1 | 41 | | 0.010878 | | 3 3 | 1 1 | 47 | | 0.022875 | | 3 3 | 2 1 | 48 | | -0.010878 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.263151 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.263151 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.600665 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.600665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.008702 Printed all double excitations greater than 0.199811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4479 % Double Excitation Contribution : 95.5521 % ||T1||/||T2|| : 0.2158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.136693 | | 2 2 | 2 1 | 41 | | 0.052996 | | 3 3 | 1 1 | 47 | | 0.136693 | | 3 3 | 2 1 | 48 | | -0.052996 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.457860 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.457860 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.309586 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.309586 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.340604 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.340604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.042180 Printed all double excitations greater than 0.195502 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= 0.482195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350680 9.542501 2 0.482882 13.139890 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= 0.482882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350661 9.541967 2 0.482856 13.139181 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.821296967115501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7969 % Double Excitation Contribution : 99.2031 % ||T1||/||T2|| : 0.0896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.021557 | | 2 2 | 1 1 | 40 | | 0.053680 | | 2 2 | 2 1 | 41 | | -0.021808 | | 3 3 | 1 1 | 47 | | 0.053680 | | 3 3 | 2 1 | 48 | | -0.021808 | | 5 5 | 1 2 | 68 | | -0.020904 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.375596 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.375596 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.770532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.017854 Printed all double excitations greater than 0.199202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1859 % Double Excitation Contribution : 99.8141 % ||T1||/||T2|| : 0.0432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 29 | | 0.019287 | | 2 2 | 1 1 | 40 | | -0.022646 | | 2 2 | 2 1 | 41 | | 0.010765 | | 3 3 | 1 1 | 47 | | 0.022646 | | 3 3 | 2 1 | 48 | | -0.010765 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.260432 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.260432 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.602235 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.602235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.008624 Printed all double excitations greater than 0.199814 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354422 9.644302 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354323 9.641608 Converged root to diff. 0.000099 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.949830434873945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8122 % Double Excitation Contribution : 99.1878 % ||T1||/||T2|| : 0.0905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.021189 | | 2 2 | 1 1 | 40 | | 0.054225 | | 2 2 | 2 1 | 41 | | -0.021986 | | 3 3 | 1 1 | 47 | | 0.054225 | | 3 3 | 2 1 | 48 | | -0.021986 | | 5 5 | 1 2 | 68 | | -0.021548 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.375809 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.375809 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.770162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.018024 Printed all double excitations greater than 0.199186 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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= 0.688566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5199452867 14.1484309635 2 0.6036866859 16.4271503516 3 0.6533532577 17.7786465206 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.784207716972801 @@ 1 2 -108.700466317766995 @@ 1 3 -108.650799745917951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4555 % Double Excitation Contribution (+/-): 85.5598 % / 9.9847 % ||T1||/||T2|| : 0.2159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.114607 | | 2 2 | 2 1 | 41 | | -0.054001 | | 3 3 | 1 1 | 47 | | 0.114607 | | 3 3 | 2 1 | 48 | | -0.054001 | | 5 5 | 1 2 | 68 | | 0.088374 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.880136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9025 Printed all single excitations greater than 0.042216 Printed all double excitations greater than 0.195494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7090 % Double Excitation Contribution (+/-): 0.4084 % / 1.8826 % ||T1||/||T2|| : 6.5306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.965256 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.030281 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.048355 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.048355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4167 % Double Excitation Contribution (+/-): 0.7674 % / 29.8159 % ||T1||/||T2|| : 1.5066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.741913 | | 5 5 | 2 2 | 69 | | 0.279034 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.327823 | | 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | -0.138337 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.327823 | | 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | -0.138337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.166633 Printed all double excitations greater than 0.110604 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= 0.653353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521482 14.190241 2 0.603956 16.434471 3 0.654214 17.802066 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= 0.654214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521448 14.189331 2 0.603953 16.434387 3 0.654200 17.801694 Converged root to diff. 0.000014 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.649952779405069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6159 % Double Excitation Contribution (+/-): 85.4205 % / 9.9636 % ||T1||/||T2|| : 0.2200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.117628 | | 2 2 | 2 1 | 41 | | -0.054362 | | 3 3 | 1 1 | 47 | | 0.117628 | | 3 3 | 2 1 | 48 | | -0.054362 | | 5 5 | 1 2 | 68 | | 0.088749 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.879430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9027 Printed all single excitations greater than 0.042969 Printed all double excitations greater than 0.195330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7232 % Double Excitation Contribution (+/-): 0.4069 % / 1.8699 % ||T1||/||T2|| : 6.5514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.965346 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.030245 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.048241 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.048241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197710 Printed all double excitations greater than 0.030178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0876 % Double Excitation Contribution (+/-): 0.7656 % / 29.1468 % ||T1||/||T2|| : 1.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.745720 | | 5 5 | 2 2 | 69 | | 0.280013 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.323609 | | 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | -0.136736 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.323610 | | 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | -0.136736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.167437 Printed all double excitations greater than 0.109385 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= 0.603953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523563 14.246875 2 0.604322 16.444442 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= 0.604322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523549 14.246505 2 0.604321 16.444405 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.699832231767090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8423 % Double Excitation Contribution (+/-): 85.2240 % / 9.9337 % ||T1||/||T2|| : 0.2256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.121749 | | 2 2 | 2 1 | 41 | | -0.054871 | | 3 3 | 1 1 | 47 | | 0.121749 | | 3 3 | 2 1 | 48 | | -0.054871 | | 5 5 | 1 2 | 68 | | 0.089337 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.878447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9029 Printed all single excitations greater than 0.044011 Printed all double excitations greater than 0.195098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7437 % Double Excitation Contribution (+/-): 0.4047 % / 1.8515 % ||T1||/||T2|| : 6.5819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.965483 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.030187 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.048129 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.048129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030042 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526783 14.334498 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.526783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526658 14.331095 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.526658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526662 14.331212 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.777490636048157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1915 % Double Excitation Contribution (+/-): 84.9215 % / 9.8870 % ||T1||/||T2|| : 0.2340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.127841 | | 2 2 | 2 1 | 41 | | -0.055618 | | 3 3 | 1 1 | 47 | | 0.127837 | | 3 3 | 2 1 | 48 | | -0.055617 | | 5 5 | 1 2 | 68 | | 0.090243 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.876939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9033 Printed all single excitations greater than 0.045570 Printed all double excitations greater than 0.194739 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.619556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3791608197 10.3174907418 2 0.4975692008 13.5395466946 3 0.5256391988 14.3033701940 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.924992183950124 @@ 2 2 -108.806583802814899 @@ 2 3 -108.778513804848856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4643 % Double Excitation Contribution : 71.5357 % ||T1||/||T2|| : 0.6308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.521356 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.624399 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.216906 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.468917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.106704 Printed all double excitations greater than 0.169158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9315 % Double Excitation Contribution : 73.0685 % ||T1||/||T2|| : 0.6071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.509835 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.172925 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.662361 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.444477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.103791 Printed all double excitations greater than 0.170960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.2324 % Double Excitation Contribution : 62.7676 % ||T1||/||T2|| : 0.7702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.597375 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.380923 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.294343 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.549148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.122037 Printed all double excitations greater than 0.158452 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= 0.525639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382276 10.402256 2 0.500759 13.626344 3 0.528645 14.385155 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= 0.528645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382180 10.399660 2 0.500663 13.623738 3 0.528554 14.382677 Converged root to diff. 0.000091 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.775599332122127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.5886 % Double Excitation Contribution : 70.4114 % ||T1||/||T2|| : 0.6482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.531743 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.620003 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.215667 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.463437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.108791 Printed all double excitations greater than 0.167823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7986 % Double Excitation Contribution : 71.2014 % ||T1||/||T2|| : 0.6360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.527612 | +-----------------------------------------------------------------------------+ | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.645806 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.455312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.107329 Printed all double excitations greater than 0.168762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.2127 % Double Excitation Contribution : 64.7873 % ||T1||/||T2|| : 0.7372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.580297 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.396215 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.285611 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.564677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.118681 Printed all double excitations greater than 0.160981 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= 0.500663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383056 10.423488 2 0.501565 13.648284 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= 0.501565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383026 10.422664 2 0.501542 13.647658 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.802610792258221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9142 % Double Excitation Contribution : 70.0858 % ||T1||/||T2|| : 0.6533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.534715 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.618693 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.215318 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.461867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.109388 Printed all double excitations greater than 0.167434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3337 % Double Excitation Contribution : 70.6663 % ||T1||/||T2|| : 0.6443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.532603 | +-----------------------------------------------------------------------------+ | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.640827 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.458355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.108321 Printed all double excitations greater than 0.168127 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386490 10.516914 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386397 10.514396 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.917756060269639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2248 % Double Excitation Contribution : 68.7752 % ||T1||/||T2|| : 0.6738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.546513 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.613505 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.213948 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.455323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.111758 Printed all double excitations greater than 0.165862 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.547709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3630677725 9.8795766507 2 0.3833558068 10.4316421466 3 0.4399290400 11.9710781337 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.941085231173389 @@ 2 2 -108.920797196884962 @@ 2 3 -108.864223963592949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8527 % Double Excitation Contribution (+/-): 0.1778 % / 15.9695 % ||T1||/||T2|| : 2.2788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.902545 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.213743 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.297089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.183142 Printed all double excitations greater than 0.080367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9011 % Double Excitation Contribution (+/-): 18.7095 % / 68.3894 % ||T1||/||T2|| : 0.3849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.104224 | | 6 5 | 1 2 | 46 | | 0.331630 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.593646 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.419714 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.206569 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.491561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.071836 Printed all double excitations greater than 0.186654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7252 % Double Excitation Contribution (+/-): 23.8080 % / 27.4668 % ||T1||/||T2|| : 0.9748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.686345 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.476067 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.323367 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.369226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.139607 Printed all double excitations greater than 0.143213 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= 0.439929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364950 9.930799 2 0.387625 10.547820 3 0.443976 12.081210 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= 0.443976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364898 9.929384 2 0.387470 10.543603 3 0.443830 12.077224 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= 0.443830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364900 9.929428 2 0.387476 10.543749 3 0.443835 12.077363 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.860318048206679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5617 % Double Excitation Contribution (+/-): 0.1660 % / 14.2723 % ||T1||/||T2|| : 2.4343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.911780 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.209044 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.274867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.184999 Printed all double excitations greater than 0.075996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9483 % Double Excitation Contribution (+/-): 18.2589 % / 70.7928 % ||T1||/||T2|| : 0.3506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.107839 | | 6 5 | 1 2 | 46 | | 0.300226 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.598721 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.414467 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.189146 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.514747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.066176 Printed all double excitations greater than 0.188734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.6186 % Double Excitation Contribution (+/-): 25.0580 % / 29.3234 % ||T1||/||T2|| : 0.9159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.664042 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.488361 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.342398 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.378243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.135083 Printed all double excitations greater than 0.147487 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= 0.387476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365767 9.953021 2 0.389579 10.600979 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= 0.389579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365751 9.952593 2 0.389503 10.598908 Converged root to diff. 0.000076 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.914650292193045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3084 % Double Excitation Contribution (+/-): 0.1624 % / 13.5292 % ||T1||/||T2|| : 2.5107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.915782 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.206444 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.264687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.185805 Printed all double excitations greater than 0.074004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1502 % Double Excitation Contribution (+/-): 18.0282 % / 71.8216 % ||T1||/||T2|| : 0.3361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.109433 | | 6 5 | 1 2 | 46 | | 0.286332 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.600586 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.411760 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.524662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.063719 Printed all double excitations greater than 0.189578 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366088 9.961774 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366087 9.961743 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.938065689378490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5912 % Double Excitation Contribution (+/-): 0.1608 % / 13.2480 % ||T1||/||T2|| : 2.5412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.917295 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.205513 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.260689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.186109 Printed all double excitations greater than 0.073236 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.619556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3791608197 10.3174907418 2 0.4975692008 13.5395466946 3 0.5256391988 14.3033701940 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.924992183950124 @@ 3 2 -108.806583802814899 @@ 3 3 -108.778513804848856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4643 % Double Excitation Contribution : 71.5357 % ||T1||/||T2|| : 0.6308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.521356 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.216906 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.624399 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.468917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.106704 Printed all double excitations greater than 0.169158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9315 % Double Excitation Contribution : 73.0685 % ||T1||/||T2|| : 0.6071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.509835 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.172925 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.444477 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.662361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.103791 Printed all double excitations greater than 0.170960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.2324 % Double Excitation Contribution : 62.7676 % ||T1||/||T2|| : 0.7702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.597375 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.294343 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.380923 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.549148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.122037 Printed all double excitations greater than 0.158452 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= 0.525639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382276 10.402256 2 0.500759 13.626344 3 0.528645 14.385155 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= 0.528645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382180 10.399660 2 0.500663 13.623738 3 0.528554 14.382677 Converged root to diff. 0.000091 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.775599332122141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.5886 % Double Excitation Contribution : 70.4114 % ||T1||/||T2|| : 0.6482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.531743 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.215667 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.620003 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.463437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.108791 Printed all double excitations greater than 0.167823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7986 % Double Excitation Contribution : 71.2014 % ||T1||/||T2|| : 0.6360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.527612 | +-----------------------------------------------------------------------------+ | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.455312 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.645806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.107329 Printed all double excitations greater than 0.168762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.2127 % Double Excitation Contribution : 64.7873 % ||T1||/||T2|| : 0.7372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.580297 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.285611 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.396215 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.564677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.118681 Printed all double excitations greater than 0.160981 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= 0.500663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383056 10.423488 2 0.501565 13.648284 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= 0.501565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383026 10.422664 2 0.501542 13.647658 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.802610792258221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9142 % Double Excitation Contribution : 70.0858 % ||T1||/||T2|| : 0.6533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.534715 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.215318 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.618693 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.461867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.109388 Printed all double excitations greater than 0.167434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3337 % Double Excitation Contribution : 70.6663 % ||T1||/||T2|| : 0.6443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.532603 | +-----------------------------------------------------------------------------+ | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.458355 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.640827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.108321 Printed all double excitations greater than 0.168127 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386490 10.516914 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386397 10.514396 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.917756060269639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2248 % Double Excitation Contribution : 68.7752 % ||T1||/||T2|| : 0.6738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.546513 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.213948 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.613505 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.455323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.111758 Printed all double excitations greater than 0.165862 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.547709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3630677725 9.8795766507 2 0.3833558068 10.4316421466 3 0.4399290400 11.9710781337 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.941085231173389 @@ 3 2 -108.920797196884962 @@ 3 3 -108.864223963592949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8527 % Double Excitation Contribution (+/-): 0.1778 % / 15.9695 % ||T1||/||T2|| : 2.2788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.902545 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.213743 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.297089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.183142 Printed all double excitations greater than 0.080367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9011 % Double Excitation Contribution (+/-): 18.7095 % / 68.3894 % ||T1||/||T2|| : 0.3849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.104224 | | 7 5 | 1 2 | 46 | | 0.331630 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.206569 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.593646 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.419714 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.491561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.071836 Printed all double excitations greater than 0.186654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7252 % Double Excitation Contribution (+/-): 23.8080 % / 27.4668 % ||T1||/||T2|| : 0.9748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.686345 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.323367 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.476067 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.369226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.139607 Printed all double excitations greater than 0.143213 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= 0.439929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364950 9.930799 2 0.387625 10.547820 3 0.443976 12.081210 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= 0.443976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364898 9.929384 2 0.387470 10.543603 3 0.443830 12.077224 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= 0.443830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364900 9.929428 2 0.387476 10.543749 3 0.443835 12.077363 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.860318048206679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5617 % Double Excitation Contribution (+/-): 0.1660 % / 14.2723 % ||T1||/||T2|| : 2.4343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.911780 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.209044 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.274867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.184999 Printed all double excitations greater than 0.075996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9483 % Double Excitation Contribution (+/-): 18.2589 % / 70.7928 % ||T1||/||T2|| : 0.3506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.107839 | | 7 5 | 1 2 | 46 | | 0.300226 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.189146 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.598721 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.414467 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.514747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.066176 Printed all double excitations greater than 0.188734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.6186 % Double Excitation Contribution (+/-): 25.0580 % / 29.3234 % ||T1||/||T2|| : 0.9159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.664042 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.342398 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.488361 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.378243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.135083 Printed all double excitations greater than 0.147487 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= 0.387476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365767 9.953021 2 0.389579 10.600979 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= 0.389579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365751 9.952593 2 0.389503 10.598908 Converged root to diff. 0.000076 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.914650292193031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3084 % Double Excitation Contribution (+/-): 0.1624 % / 13.5292 % ||T1||/||T2|| : 2.5107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.915782 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.206444 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.264687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.185805 Printed all double excitations greater than 0.074004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1502 % Double Excitation Contribution (+/-): 18.0282 % / 71.8216 % ||T1||/||T2|| : 0.3361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.109433 | | 7 5 | 1 2 | 46 | | 0.286332 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.600586 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.411760 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.524662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.063719 Printed all double excitations greater than 0.189578 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366088 9.961774 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366087 9.961743 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.938065689378476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5912 % Double Excitation Contribution (+/-): 0.1608 % / 13.2480 % ||T1||/||T2|| : 2.5412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.917295 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.205513 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.260689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.186109 Printed all double excitations greater than 0.073236 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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= 0.577836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4182234166 11.3804380748 2 0.4789234381 13.0321696802 3 0.4969585734 13.5229306772 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.885929587032336 @@ 4 2 -108.825229565575924 @@ 4 3 -108.807194430236237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0192 % Double Excitation Contribution : 99.9808 % ||T1||/||T2|| : 0.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009791 | | 3 2 | 5 1 | 14 | | -0.009791 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.489483 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.489483 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.489483 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.489483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.002769 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1049 % Double Excitation Contribution : 99.8951 % ||T1||/||T2|| : 0.0324 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 | 17 | | -0.016965 | | 2 3 | 2 1 | 18 | | 0.008186 | | 3 2 | 1 1 | 10 | | -0.016965 | | 3 2 | 2 1 | 11 | | 0.008186 | | 4 1 | 1 3 | 7 | | -0.014673 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.399606 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.296951 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.557084 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.296951 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.557084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.006478 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2320 % Double Excitation Contribution : 97.7680 % ||T1||/||T2|| : 0.1511 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 | 17 | | -0.096620 | | 2 3 | 2 1 | 18 | | 0.037854 | | 3 2 | 1 1 | 10 | | -0.096620 | | 3 2 | 2 1 | 11 | | 0.037854 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.459496 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.588327 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.588327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.029880 Printed all double excitations greater than 0.197755 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= 0.496959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420463 11.441387 2 0.482295 13.123920 3 0.499484 13.591638 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= 0.499484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420395 11.439526 2 0.482195 13.121186 3 0.499407 13.589564 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.804745715465160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0192 % Double Excitation Contribution : 99.9808 % ||T1||/||T2|| : 0.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009802 | | 3 2 | 5 1 | 14 | | -0.009802 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.489455 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.489455 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.489455 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.489455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.002773 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0984 % Double Excitation Contribution : 99.9016 % ||T1||/||T2|| : 0.0314 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 | 17 | | -0.016490 | | 2 3 | 2 1 | 18 | | 0.007841 | | 3 2 | 1 1 | 10 | | -0.016490 | | 3 2 | 2 1 | 11 | | 0.007841 | | 4 1 | 1 3 | 7 | | -0.014020 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.379264 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.306603 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.558966 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.306603 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.558966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.006272 Printed all double excitations greater than 0.199902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4007 % Double Excitation Contribution : 97.5993 % ||T1||/||T2|| : 0.1568 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 | 17 | | -0.100424 | | 2 3 | 2 1 | 18 | | 0.038936 | | 3 2 | 1 1 | 10 | | -0.100424 | | 3 2 | 2 1 | 11 | | 0.038936 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.454989 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.586743 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.586743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.030989 Printed all double excitations greater than 0.197585 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= 0.482195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420860 11.452172 2 0.482882 13.139895 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= 0.482882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420841 11.451671 2 0.482856 13.139167 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.821297476178771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0192 % Double Excitation Contribution : 99.9808 % ||T1||/||T2|| : 0.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009800 | | 3 2 | 5 1 | 14 | | -0.009800 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.489450 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.489450 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.489450 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.489450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.002772 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0965 % Double Excitation Contribution : 99.9035 % ||T1||/||T2|| : 0.0311 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 | 17 | | -0.016308 | | 2 3 | 2 1 | 18 | | 0.007754 | | 3 2 | 1 1 | 10 | | -0.016308 | | 3 2 | 2 1 | 11 | | 0.007754 | | 4 1 | 1 3 | 7 | | -0.013897 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.375284 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.308691 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.559170 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.308691 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.559170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.006211 Printed all double excitations greater than 0.199904 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422467 11.495919 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422425 11.494777 Converged root to diff. 0.000042 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.881727707057905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0192 % Double Excitation Contribution : 99.9808 % ||T1||/||T2|| : 0.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009810 | | 3 2 | 5 1 | 14 | | -0.009810 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.489429 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.489429 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.489429 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.489429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.002775 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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= 0.592203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3496800129 9.5152771819 2 0.4018685424 10.9353993094 3 0.4827424159 13.1360893528 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.954472990724696 @@ 4 2 -108.902284461226387 @@ 4 3 -108.821410587761292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2719 % Double Excitation Contribution (+/-): 0.0675 % / 99.6606 % ||T1||/||T2|| : 0.0522 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 | 17 | | -0.033821 | | 3 2 | 1 1 | 10 | | -0.033821 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488449 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.483901 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488449 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.483901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.010429 Printed all double excitations greater than 0.199728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8236 % Double Excitation Contribution (+/-): 0.1971 % / 98.9793 % ||T1||/||T2|| : 0.0911 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 | 17 | | -0.060900 | | 2 3 | 2 1 | 18 | | 0.018339 | | 3 2 | 1 1 | 10 | | 0.060900 | | 3 2 | 2 1 | 11 | | -0.018339 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.473006 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.487650 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.473006 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.487650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.018151 Printed all double excitations greater than 0.199175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0345 % Double Excitation Contribution (+/-): 1.0236 % / 97.9419 % ||T1||/||T2|| : 0.1022 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 | 17 | | 0.064546 | | 2 3 | 2 1 | 18 | | -0.029963 | | 3 2 | 1 1 | 10 | | -0.064546 | | 3 2 | 2 1 | 11 | | 0.029963 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.888293 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.222168 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.222168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.020342 Printed all double excitations greater than 0.198963 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= 0.482742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352943 9.604078 2 0.405749 11.041000 3 0.487814 13.274095 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= 0.487814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352797 9.600098 2 0.405577 11.036323 3 0.487590 13.267987 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= 0.487590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352804 9.600274 2 0.405585 11.036530 3 0.487599 13.268254 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.816553612371791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2737 % Double Excitation Contribution (+/-): 0.0675 % / 99.6588 % ||T1||/||T2|| : 0.0524 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 | 17 | | -0.033944 | | 3 2 | 1 1 | 10 | | -0.033944 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488500 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.483761 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488500 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.483761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.010463 Printed all double excitations greater than 0.199726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8442 % Double Excitation Contribution (+/-): 0.1939 % / 98.9619 % ||T1||/||T2|| : 0.0923 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 | 17 | | -0.061648 | | 2 3 | 2 1 | 18 | | 0.018592 | | 3 2 | 1 1 | 10 | | 0.061648 | | 3 2 | 2 1 | 11 | | -0.018592 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.475169 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.486579 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.475169 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.486579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.018376 Printed all double excitations greater than 0.199154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1390 % Double Excitation Contribution (+/-): 1.0668 % / 97.7942 % ||T1||/||T2|| : 0.1073 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 | 17 | | 0.067992 | | 2 3 | 2 1 | 18 | | -0.030922 | | 3 2 | 1 1 | 10 | | -0.067992 | | 3 2 | 2 1 | 11 | | 0.030922 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.885894 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.221096 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.221096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.021344 Printed all double excitations greater than 0.198858 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= 0.405585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355106 9.662917 2 0.408283 11.109948 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= 0.408283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355032 9.660904 2 0.408198 11.107622 Converged root to diff. 0.000085 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.895955393892834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2750 % Double Excitation Contribution (+/-): 0.0675 % / 99.6575 % ||T1||/||T2|| : 0.0525 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 | 17 | | -0.034030 | | 3 2 | 1 1 | 10 | | -0.034030 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488542 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.483665 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488542 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.483665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.010488 Printed all double excitations greater than 0.199725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8592 % Double Excitation Contribution (+/-): 0.1919 % / 98.9489 % ||T1||/||T2|| : 0.0931 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 | 17 | | -0.062184 | | 2 3 | 2 1 | 18 | | 0.018778 | | 3 2 | 1 1 | 10 | | 0.062184 | | 3 2 | 2 1 | 11 | | -0.018778 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.476620 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.485795 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.476620 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.485795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.018538 Printed all double excitations greater than 0.199139 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356465 9.699916 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356427 9.698881 Converged root to diff. 0.000038 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.947725691021361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2761 % Double Excitation Contribution (+/-): 0.0675 % / 99.6564 % ||T1||/||T2|| : 0.0526 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 | 17 | | -0.034105 | | 3 2 | 1 1 | 10 | | -0.034105 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488593 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.483578 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488593 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.483578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.010509 Printed all double excitations greater than 0.199724 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.621876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2255343339 6.1371014115 2 0.3487605908 9.4902584334 3 0.5925846014 16.1250472663 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.078618669764211 @@ 5 2 -108.955392412839259 @@ 5 3 -108.711568402209053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8667 % Double Excitation Contribution : 4.1333 % ||T1||/||T2|| : 4.8160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.687979 | | 7 3 | 1 1 | 51 | | 0.687979 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.059017 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061519 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.059017 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.061519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4130 % Double Excitation Contribution : 3.5870 % ||T1||/||T2|| : 5.1845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | -0.285429 | | 5 1 | 2 3 | 30 | | 0.257823 | | 6 2 | 1 1 | 43 | | 0.628664 | | 7 3 | 1 1 | 51 | | 0.628664 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.058997 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.058997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9958 % Double Excitation Contribution : 8.0042 % ||T1||/||T2|| : 3.3902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.897826 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.057663 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.077568 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.092229 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.092229 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.066992 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.064274 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.066992 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.064274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.191829 Printed all double excitations greater than 0.056584 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.592585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226230 6.156031 2 0.350786 9.545370 3 0.593072 16.138304 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226219 6.155737 2 0.350756 9.544554 3 0.593065 16.138107 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.711088449102149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8656 % Double Excitation Contribution : 4.1344 % ||T1||/||T2|| : 4.8153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.687952 | | 7 3 | 1 1 | 51 | | 0.687952 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.058862 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061418 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.058862 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.061418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195822 Printed all double excitations greater than 0.040666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4013 % Double Excitation Contribution : 3.5987 % ||T1||/||T2|| : 5.1757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | -0.288575 | | 5 1 | 2 3 | 30 | | 0.259307 | | 6 2 | 1 1 | 43 | | 0.627551 | | 7 3 | 1 1 | 51 | | 0.627551 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.058942 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.058942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196368 Printed all double excitations greater than 0.037941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0217 % Double Excitation Contribution : 7.9783 % ||T1||/||T2|| : 3.3962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.897311 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.057594 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.077480 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.092029 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.092029 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.066772 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.064156 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.066772 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.064156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.191856 Printed all double excitations greater than 0.056492 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231099 6.288511 2 0.364082 9.907184 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230865 6.282160 2 0.363477 9.890711 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230875 6.282439 2 0.363502 9.891396 Converged root to diff. -0.000025 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.940650883389949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8604 % Double Excitation Contribution : 4.1396 % ||T1||/||T2|| : 4.8122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.687776 | | 7 3 | 1 1 | 51 | | 0.687776 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.057653 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.060779 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.057653 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.060779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195817 Printed all double excitations greater than 0.040692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3254 % Double Excitation Contribution : 3.6746 % ||T1||/||T2|| : 5.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | -0.309539 | | 5 1 | 2 3 | 30 | | 0.268795 | | 6 2 | 1 1 | 43 | | 0.619947 | | 7 3 | 1 1 | 51 | | 0.619947 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.058469 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.058469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038338 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233065 6.342025 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233033 6.341144 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.071120242946677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8599 % Double Excitation Contribution : 4.1401 % ||T1||/||T2|| : 4.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.687703 | | 7 3 | 1 1 | 51 | | 0.687703 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.057088 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.060447 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.057088 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.060447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040695 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.492167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1216858538 3.3112405198 2 0.1697660031 4.6195679373 3 0.4855853945 13.2134507356 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.182467149867307 @@ 5 2 -109.134387000493916 @@ 5 3 -108.818567609168824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3531 % Double Excitation Contribution (+/-): 0.1615 % / 0.4854 % ||T1||/||T2|| : 12.3928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.694294 | | 7 3 | 1 1 | 51 | | 0.694294 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004842 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003925 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006700 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005998 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003376 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.003925 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006700 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005998 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003376 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004842 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008739 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003382 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004347 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005080 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003356 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003409 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004076 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010941 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004351 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004561 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005142 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004347 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003409 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004351 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004076 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004561 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005142 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003776 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005500 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008739 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009545 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004460 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003348 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009071 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003382 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003284 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010941 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005080 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003356 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004054 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004054 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004081 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012129 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003515 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003845 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004069 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012129 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004069 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006116 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004100 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005006 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003642 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003668 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003928 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003397 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003518 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006946 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003626 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004827 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006116 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003370 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005065 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004465 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006316 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003288 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003732 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015142 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004591 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004109 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005175 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.003361 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012534 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003288 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008242 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003732 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004008 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004517 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012534 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012129 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004069 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004081 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012129 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003515 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003845 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004069 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004100 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005006 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003642 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003668 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003928 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003397 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003518 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006946 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006116 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003626 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004827 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006116 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003370 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003288 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012534 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005065 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004465 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006316 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003288 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008242 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012534 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003732 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003732 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015142 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004591 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004109 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005175 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.003361 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004008 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004517 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005500 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009071 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003284 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009545 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004460 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003776 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3186 % Double Excitation Contribution (+/-): 0.1062 % / 0.5752 % ||T1||/||T2|| : 12.0728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.697060 | | 7 3 | 1 1 | 51 | | -0.697060 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004464 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003817 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006615 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005784 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003353 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.003817 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006615 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005784 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003353 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004464 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010440 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.012795 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004355 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003511 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004499 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012896 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005344 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004874 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003397 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010055 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004193 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004373 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005251 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004402 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003970 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.003511 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004499 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003397 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004193 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004373 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005251 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004402 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006144 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010440 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012896 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005344 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003970 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004445 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.012795 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004355 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.010055 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004874 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003631 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003631 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003979 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012228 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003537 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003834 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004125 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003514 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003702 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004331 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003733 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003871 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003759 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003469 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003474 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006667 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003887 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004605 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005580 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003367 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004892 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003560 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005972 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004002 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003734 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004305 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005482 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003475 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015314 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004548 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004339 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005372 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.003457 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012336 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003477 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004178 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003758 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004465 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003514 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003979 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012228 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003537 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003834 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004125 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003702 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004331 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003733 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003871 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003759 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003469 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003474 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006667 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003887 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004605 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005580 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003367 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003477 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004178 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004892 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005482 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003560 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005972 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004305 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004002 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012336 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003734 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.003475 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.015314 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004548 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004339 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005372 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.003457 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003758 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004465 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005533 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006724 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.007047 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004861 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005205 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007421 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003599 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005533 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006724 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006144 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.007047 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004445 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003599 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004861 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005205 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9309 % Double Excitation Contribution (+/-): 0.2769 % / 1.7921 % ||T1||/||T2|| : 6.8797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.890177 | | 5 1 | 2 3 | 30 | | -0.388770 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.042816 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.042816 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.045018 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.045018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028769 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121729 3.312401 2 0.169859 4.622102 3 0.485621 13.214429 Converged root to diff. -0.000036 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.818531647049497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3531 % Double Excitation Contribution (+/-): 0.1615 % / 0.4854 % ||T1||/||T2|| : 12.3928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.694294 | | 7 3 | 1 1 | 51 | | 0.694294 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004842 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003925 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006700 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005998 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003376 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.003925 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006700 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005998 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003376 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004842 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008739 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003382 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004347 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005080 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003356 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003409 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004076 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010941 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004351 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004561 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005142 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004347 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003409 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004351 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004076 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004561 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005142 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003776 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005500 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008739 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009545 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004460 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003348 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009071 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003382 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003284 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010941 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005080 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003356 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004054 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004054 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004081 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012129 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003515 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003845 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004069 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012129 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004069 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006116 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004100 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005006 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003642 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003668 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003928 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003397 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003518 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006946 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003626 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004827 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006116 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003370 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005065 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004465 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006316 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003288 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003732 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015142 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004591 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004109 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005175 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.003361 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012534 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003288 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008242 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003732 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004008 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004517 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012534 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012129 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004069 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004081 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012129 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003515 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003845 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004069 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004100 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005006 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003642 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003668 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003928 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003397 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003518 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006946 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006116 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003626 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004827 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006116 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003370 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003288 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012534 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005065 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004465 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006316 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003288 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008242 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012534 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003732 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003732 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015142 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004591 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004109 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005175 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.003361 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004008 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004517 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005500 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009071 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003284 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009545 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004460 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003776 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3186 % Double Excitation Contribution (+/-): 0.1062 % / 0.5752 % ||T1||/||T2|| : 12.0728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.697060 | | 7 3 | 1 1 | 51 | | -0.697060 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004464 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003817 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006615 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005784 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003353 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.003817 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006615 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005784 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003353 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004464 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010440 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.012795 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004355 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003511 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004499 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012896 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005344 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004874 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003397 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010055 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004193 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004373 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005251 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004402 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003970 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.003511 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004499 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003397 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004193 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004373 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005251 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004402 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006144 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010440 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012896 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005344 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003970 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004445 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.012795 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004355 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.010055 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004874 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003631 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003631 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003979 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012228 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003537 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003834 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004125 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003514 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003702 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004331 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003733 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003871 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003759 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003469 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003474 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006667 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003887 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004605 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005580 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003367 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004892 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003560 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005972 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004002 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003734 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004305 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005482 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003475 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015314 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004548 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004339 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005372 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.003457 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012336 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003477 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004178 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003758 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004465 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003514 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003979 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012228 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003537 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003834 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004125 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003702 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004331 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003733 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003871 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003759 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003469 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003474 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006667 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003887 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004605 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005580 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003367 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003477 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004178 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004892 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005482 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003560 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005972 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004305 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004002 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012336 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003734 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.003475 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.015314 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004548 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004339 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005372 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.003457 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003758 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004465 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005533 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006724 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.007047 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004861 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005205 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007421 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003599 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005533 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006724 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006144 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.007047 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004445 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003599 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004861 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005205 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9317 % Double Excitation Contribution (+/-): 0.2768 % / 1.7916 % ||T1||/||T2|| : 6.8810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.890174 | | 5 1 | 2 3 | 30 | | -0.388779 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.042805 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.042805 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.045010 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.045010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197921 Printed all double excitations greater than 0.028763 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123675 3.365356 2 0.173761 4.728270 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123656 3.364855 2 0.173722 4.727215 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.130431042173271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3587 % Double Excitation Contribution (+/-): 0.1609 % / 0.4805 % ||T1||/||T2|| : 12.4469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.694109 | | 7 3 | 1 1 | 51 | | 0.694109 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004882 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003920 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006724 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006015 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003387 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.003920 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006724 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006015 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003387 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004882 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008584 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003326 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004230 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005060 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003355 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003397 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003948 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010809 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004315 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004518 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005099 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004230 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003397 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004315 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003948 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004518 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005099 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003742 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005624 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008584 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009426 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004420 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003332 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009159 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003326 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003339 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010809 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005060 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003355 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004086 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004086 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004047 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012081 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003504 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003835 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004063 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012081 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004063 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006097 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004100 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004962 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003601 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003656 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003930 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003396 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003512 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006936 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003606 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004770 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006097 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003376 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005075 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004473 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006320 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003287 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003729 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014940 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004547 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003951 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005079 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.003326 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012491 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003287 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008215 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003729 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004013 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004513 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012491 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012081 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004063 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004047 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012081 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003504 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003835 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004063 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004100 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004962 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003601 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003656 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003930 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003396 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003512 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006936 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006097 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003606 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004770 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006097 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003376 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003287 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012491 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005075 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004473 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006320 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003287 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008215 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012491 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003729 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003729 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014940 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004547 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003951 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005079 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.003326 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004013 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004513 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005624 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009159 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003339 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009426 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004420 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003742 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.003203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3193 % Double Excitation Contribution (+/-): 0.1046 % / 0.5761 % ||T1||/||T2|| : 12.0790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.696879 | | 7 3 | 1 1 | 51 | | -0.696879 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004503 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003837 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006653 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005820 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003373 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.003837 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006653 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005820 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003373 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004503 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010964 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013197 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004552 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003336 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004369 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012829 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005316 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004842 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003387 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009915 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004158 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004336 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005208 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004371 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003950 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.003336 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004369 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003387 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004158 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004336 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005208 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004371 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005920 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010964 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012829 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005316 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003950 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004354 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013197 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004552 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009915 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004842 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003661 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003661 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003956 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012180 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003530 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003831 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004121 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003517 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003701 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004308 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003693 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003863 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003765 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003472 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003470 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006663 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003875 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004568 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005557 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003378 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004922 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003592 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005994 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003994 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003731 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004311 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005482 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015167 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004518 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004118 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005287 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.003435 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012284 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003483 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004174 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003765 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004459 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003517 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003956 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012180 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003530 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003831 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004121 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003701 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004308 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003693 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003863 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003765 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003472 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003470 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006663 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003875 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004568 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005557 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003378 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003483 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004174 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004922 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005482 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003592 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005994 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004311 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003994 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012284 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003731 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.015167 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004518 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004118 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005287 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.003435 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003765 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004459 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005517 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006703 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.006976 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004855 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005186 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007396 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003563 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005517 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006703 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005920 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.006976 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004354 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003563 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004855 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005186 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003300 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123922 3.372092 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123921 3.372059 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.180232107110029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3595 % Double Excitation Contribution (+/-): 0.1607 % / 0.4798 % ||T1||/||T2|| : 12.4552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.694093 | | 7 3 | 1 1 | 51 | | 0.694093 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004884 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003920 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006722 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006017 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003388 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.003920 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006722 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006017 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003388 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004884 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008563 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003321 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004220 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005055 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003354 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003395 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003933 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010788 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004310 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004511 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005092 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004220 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003395 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004310 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003933 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004511 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005092 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003734 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005630 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008563 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009404 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004413 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003327 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009168 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003321 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003345 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010788 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005055 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003354 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004088 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004088 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004042 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012074 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003503 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003835 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004062 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012074 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004062 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006094 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004100 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004956 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003598 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003654 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003930 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003395 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003511 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006933 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003603 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004763 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006094 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003378 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005075 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004469 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006320 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003286 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003729 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014918 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004542 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003938 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005070 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.003322 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012485 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003286 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008208 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003729 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004013 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004512 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012485 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012074 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004062 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004042 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012074 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003503 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003835 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004062 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004100 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004956 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003598 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003654 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003930 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003395 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003511 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006933 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006094 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003603 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004763 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006094 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003378 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003286 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012485 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005075 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004469 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006320 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003286 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008208 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012485 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003729 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003729 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014918 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004542 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003938 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005070 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.003322 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004013 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004512 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005630 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009168 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003345 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009404 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004413 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003734 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.003201 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.703164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2292921833 6.2393576953 2 0.5257349720 14.3059763152 3 0.6290271533 17.1166995458 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.074860820366055 @@ 6 2 -108.778418031654724 @@ 6 3 -108.675125850379018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9961 % Double Excitation Contribution : 7.0039 % ||T1||/||T2|| : 3.6439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.955669 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.054614 | | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.062765 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.152789 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.092897 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.062109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192869 Printed all double excitations greater than 0.052930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8614 % Double Excitation Contribution : 7.1386 % ||T1||/||T2|| : 3.6067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.891706 | | 5 2 | 2 1 | 26 | | -0.302599 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.148296 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.071245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.192729 Printed all double excitations greater than 0.053436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.7360 % Double Excitation Contribution : 67.2640 % ||T1||/||T2|| : 0.6976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.182023 | | 6 1 | 1 2 | 9 | | -0.509212 | | 6 1 | 1 3 | 17 | | 0.121395 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.596690 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.218530 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.452758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.114431 Printed all double excitations greater than 0.164029 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.629027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230163 6.263057 2 0.527145 14.344358 3 0.632175 17.202358 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.632175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230129 6.262123 2 0.527091 14.342864 3 0.632048 17.198901 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.632048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230130 6.262161 2 0.527093 14.342925 3 0.632053 17.199050 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.672099515510411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0309 % Double Excitation Contribution : 6.9691 % ||T1||/||T2|| : 3.6536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.955822 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.054290 | | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.062562 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.152426 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.092650 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.061907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192905 Printed all double excitations greater than 0.052798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9803 % Double Excitation Contribution : 7.0197 % ||T1||/||T2|| : 3.6394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.892167 | | 5 2 | 2 1 | 26 | | -0.303329 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.145553 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.071003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.192853 Printed all double excitations greater than 0.052990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.1554 % Double Excitation Contribution : 66.8446 % ||T1||/||T2|| : 0.7043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.178741 | | 6 1 | 1 2 | 9 | | -0.514089 | | 6 1 | 1 3 | 17 | | 0.122210 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.594374 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.216582 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.451797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.115161 Printed all double excitations greater than 0.163517 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231252 6.292691 2 0.528888 14.391775 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231235 6.292222 2 0.528860 14.391013 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.775293000949631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0793 % Double Excitation Contribution : 6.9207 % ||T1||/||T2|| : 3.6673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.956038 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.053884 | | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.062291 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.151897 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.092282 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.061621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192955 Printed all double excitations greater than 0.052615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1297 % Double Excitation Contribution : 6.8703 % ||T1||/||T2|| : 3.6818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.892733 | | 5 2 | 2 1 | 26 | | -0.304310 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.142061 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.070648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193007 Printed all double excitations greater than 0.052423 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233880 6.364185 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233860 6.363662 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.070292705669502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2018 % Double Excitation Contribution : 6.7982 % ||T1||/||T2|| : 3.7027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.956590 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052915 | | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.061640 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.150519 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.091282 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193082 Printed all double excitations greater than 0.052147 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.694088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1862306881 5.0675948061 2 0.4834454925 13.1552210417 3 0.5950843332 16.1930684286 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.117922315515671 @@ 6 2 -108.820707511110669 @@ 6 3 -108.709068670416059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4871 % Double Excitation Contribution (+/-): 0.2665 % / 1.2464 % ||T1||/||T2|| : 8.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.981682 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026757 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.030703 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.055571 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.026812 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5974 % Double Excitation Contribution (+/-): 0.1567 % / 1.2458 % ||T1||/||T2|| : 8.3844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.895352 | | 5 2 | 2 1 | 26 | | -0.364792 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.053104 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.039092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0940 % Double Excitation Contribution (+/-): 14.8250 % / 71.0811 % ||T1||/||T2|| : 0.4050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | -0.127484 | | 6 1 | 1 2 | 9 | | 0.328452 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.537584 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.368706 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.595255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.075084 Printed all double excitations greater than 0.185371 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187384 5.098983 2 0.485030 13.198348 3 0.599781 16.320884 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187340 5.097768 2 0.484961 13.196464 3 0.599572 16.315188 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187341 5.097821 2 0.484964 13.196541 3 0.599581 16.315428 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.704572038055289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4948 % Double Excitation Contribution (+/-): 0.2646 % / 1.2405 % ||T1||/||T2|| : 8.0894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.981658 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026687 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.030882 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.055390 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.026736 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6218 % Double Excitation Contribution (+/-): 0.1560 % / 1.2222 % ||T1||/||T2|| : 8.4593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.894917 | | 5 2 | 2 1 | 26 | | -0.365751 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.051843 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.038604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9069 % Double Excitation Contribution (+/-): 14.4231 % / 70.6700 % ||T1||/||T2|| : 0.4185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | -0.128760 | | 6 1 | 1 2 | 9 | | 0.340975 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.532340 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.363515 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.597003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.077219 Printed all double excitations greater than 0.184492 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188516 5.129781 2 0.486592 13.240844 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188503 5.129427 2 0.486573 13.240324 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.817580025484986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5031 % Double Excitation Contribution (+/-): 0.2625 % / 1.2344 % ||T1||/||T2|| : 8.1120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.981636 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026615 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031051 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.055193 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.026641 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.024997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6472 % Double Excitation Contribution (+/-): 0.1551 % / 1.1977 % ||T1||/||T2|| : 8.5394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.894474 | | 5 2 | 2 1 | 26 | | -0.366725 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.050566 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.037981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023262 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191011 5.197682 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190997 5.197284 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.113156308206626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5247 % Double Excitation Contribution (+/-): 0.2575 % / 1.2177 % ||T1||/||T2|| : 8.1722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.981613 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026456 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031311 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.054641 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.026369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024292 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.703164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2292921833 6.2393576953 2 0.5257349720 14.3059763152 3 0.6290271533 17.1166995458 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.074860820366041 @@ 7 2 -108.778418031654724 @@ 7 3 -108.675125850379004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9961 % Double Excitation Contribution : 7.0039 % ||T1||/||T2|| : 3.6439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.955669 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.054614 | | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.062765 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.092897 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.152789 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.062109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192869 Printed all double excitations greater than 0.052930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8614 % Double Excitation Contribution : 7.1386 % ||T1||/||T2|| : 3.6067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.891706 | | 5 3 | 2 1 | 29 | | -0.302599 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.148296 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.071245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.192729 Printed all double excitations greater than 0.053436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.7360 % Double Excitation Contribution : 67.2640 % ||T1||/||T2|| : 0.6976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.182023 | | 7 1 | 1 2 | 9 | | -0.509212 | | 7 1 | 1 3 | 17 | | 0.121395 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.218530 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.596690 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.452758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.114431 Printed all double excitations greater than 0.164029 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.629027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230163 6.263057 2 0.527145 14.344358 3 0.632175 17.202358 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.632175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230129 6.262123 2 0.527091 14.342864 3 0.632048 17.198901 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.632048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230130 6.262161 2 0.527093 14.342925 3 0.632053 17.199050 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.672099515510396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0309 % Double Excitation Contribution : 6.9691 % ||T1||/||T2|| : 3.6536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.955822 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.054290 | | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.062562 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.092650 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.152426 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192905 Printed all double excitations greater than 0.052798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9803 % Double Excitation Contribution : 7.0197 % ||T1||/||T2|| : 3.6394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.892167 | | 5 3 | 2 1 | 29 | | -0.303329 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.145553 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.071003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.192853 Printed all double excitations greater than 0.052990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.1554 % Double Excitation Contribution : 66.8446 % ||T1||/||T2|| : 0.7043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.178741 | | 7 1 | 1 2 | 9 | | -0.514089 | | 7 1 | 1 3 | 17 | | 0.122210 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.216582 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.594374 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.451797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.115161 Printed all double excitations greater than 0.163517 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231252 6.292691 2 0.528888 14.391775 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231235 6.292222 2 0.528860 14.391013 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.775293000949645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0793 % Double Excitation Contribution : 6.9207 % ||T1||/||T2|| : 3.6673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.956038 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.053884 | | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.062291 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.092282 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.151897 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192955 Printed all double excitations greater than 0.052615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1297 % Double Excitation Contribution : 6.8703 % ||T1||/||T2|| : 3.6818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.892733 | | 5 3 | 2 1 | 29 | | -0.304310 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.142061 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.070648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193007 Printed all double excitations greater than 0.052423 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233880 6.364185 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233860 6.363662 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.070292705669502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2018 % Double Excitation Contribution : 6.7982 % ||T1||/||T2|| : 3.7027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.956590 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052915 | | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.061640 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.091282 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.150519 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193082 Printed all double excitations greater than 0.052147 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.694088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1862306881 5.0675948061 2 0.4834454925 13.1552210417 3 0.5950843332 16.1930684286 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.117922315515656 @@ 7 2 -108.820707511110669 @@ 7 3 -108.709068670416059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4871 % Double Excitation Contribution (+/-): 0.2665 % / 1.2464 % ||T1||/||T2|| : 8.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.981682 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026757 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.026812 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.055571 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.030703 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5974 % Double Excitation Contribution (+/-): 0.1567 % / 1.2458 % ||T1||/||T2|| : 8.3844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.895352 | | 5 3 | 2 1 | 29 | | -0.364792 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.053104 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.039092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0940 % Double Excitation Contribution (+/-): 14.8250 % / 71.0811 % ||T1||/||T2|| : 0.4050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | -0.127484 | | 7 1 | 1 2 | 9 | | 0.328452 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.368706 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.537584 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.595255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.075084 Printed all double excitations greater than 0.185371 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187384 5.098983 2 0.485030 13.198348 3 0.599781 16.320884 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187340 5.097768 2 0.484961 13.196464 3 0.599572 16.315188 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187341 5.097821 2 0.484964 13.196541 3 0.599581 16.315428 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.704572038055275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4948 % Double Excitation Contribution (+/-): 0.2646 % / 1.2405 % ||T1||/||T2|| : 8.0894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.981658 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026687 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.026736 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.055390 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.030882 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6218 % Double Excitation Contribution (+/-): 0.1560 % / 1.2222 % ||T1||/||T2|| : 8.4593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.894917 | | 5 3 | 2 1 | 29 | | -0.365751 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.051843 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.038604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9069 % Double Excitation Contribution (+/-): 14.4231 % / 70.6700 % ||T1||/||T2|| : 0.4185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | -0.128760 | | 7 1 | 1 2 | 9 | | 0.340975 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.363515 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.532340 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.597003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.077219 Printed all double excitations greater than 0.184492 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188516 5.129781 2 0.486592 13.240844 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188503 5.129427 2 0.486573 13.240324 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.817580025484986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5031 % Double Excitation Contribution (+/-): 0.2625 % / 1.2344 % ||T1||/||T2|| : 8.1120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.981636 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026615 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.026641 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.055193 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031051 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6472 % Double Excitation Contribution (+/-): 0.1551 % / 1.1977 % ||T1||/||T2|| : 8.5394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.894474 | | 5 3 | 2 1 | 29 | | -0.366725 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.050566 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.037981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023262 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191011 5.197682 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190997 5.197284 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.113156308206626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5247 % Double Excitation Contribution (+/-): 0.2575 % / 1.2177 % ||T1||/||T2|| : 8.1722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.981613 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026456 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.026369 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.054641 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024292 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.859643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1995620318 5.4303591217 2 0.2186748675 5.9504458364 3 0.8205425511 22.3280986192 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.104590971809557 @@ 8 2 -109.085478136142413 @@ 8 3 -108.483610452513886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4409 % Double Excitation Contribution : 2.5591 % ||T1||/||T2|| : 6.1706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.692830 | | 7 2 | 1 1 | 10 | | 0.692830 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007893 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007893 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011542 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.010506 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011542 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.010506 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013042 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013119 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.023520 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013701 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009397 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.006840 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.006840 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.019581 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020458 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007506 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009397 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014715 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014508 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013119 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.019581 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020458 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007506 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009397 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.023520 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013701 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009397 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014715 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013042 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014508 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006477 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006477 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023747 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008005 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023747 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008005 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007572 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008154 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007729 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007719 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006618 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007145 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013108 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.011438 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011438 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010853 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010853 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006732 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008547 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008547 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007450 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024849 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006732 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007450 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007359 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009324 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024849 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023747 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008005 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023747 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008005 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.011438 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007572 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008154 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007729 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007719 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006618 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007145 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013108 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011438 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006732 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008547 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006732 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010853 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010853 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008547 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024849 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024849 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007450 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007450 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007359 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009324 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013119 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.006461 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009554 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009397 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010453 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017497 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006512 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009675 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.009805 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.009626 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014715 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006671 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018963 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016311 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009397 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008319 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.006461 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009554 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013119 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009397 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016311 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009397 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009675 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006671 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018963 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017497 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.009805 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.009626 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014715 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006512 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008319 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197424 Printed all double excitations greater than 0.006399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8826 % Double Excitation Contribution : 4.1174 % ||T1||/||T2|| : 4.8257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.688258 | | 7 2 | 1 1 | 10 | | 0.688257 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.060751 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.062341 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.060751 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.062341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195839 Printed all double excitations greater than 0.040583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3324 % Double Excitation Contribution : 93.6676 % ||T1||/||T2|| : 0.2600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | -0.166802 | | 7 2 | 2 1 | 11 | | -0.166802 | | 8 1 | 1 3 | 7 | | 0.067543 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.638624 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.638639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.050328 Printed all double excitations greater than 0.193564 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.820543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200895 5.466625 2 0.219983 5.986049 3 0.824205 22.427755 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.824205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200775 5.463378 2 0.219866 5.982855 3 0.823879 22.418900 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.823879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200786 5.463657 2 0.219876 5.983130 3 0.823908 22.419679 Converged root to diff. -0.000029 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.480244940766497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4307 % Double Excitation Contribution : 2.5693 % ||T1||/||T2|| : 6.1580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.692752 | | 7 2 | 1 1 | 10 | | 0.692753 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007908 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007908 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011565 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.010527 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011565 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.010527 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013056 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013118 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.023776 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013898 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009387 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.006859 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.006859 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.019783 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020629 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007579 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009387 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014712 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014534 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013118 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.019783 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020629 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007579 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009387 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.023776 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013898 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009387 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014712 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013056 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014534 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006491 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006491 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023745 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008005 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023745 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008005 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007574 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008151 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007711 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007724 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006617 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007147 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013111 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.011440 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011440 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010866 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010866 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006733 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008562 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008562 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007451 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024846 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006733 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007451 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007364 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009325 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024846 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023745 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008005 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023745 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008005 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.011440 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007574 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008151 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007711 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007724 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006617 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007147 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013111 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011440 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006733 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008562 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006733 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010866 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010866 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008562 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024846 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024846 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007451 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007451 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007364 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009325 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013118 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.006755 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009760 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009387 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010439 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017489 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006505 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009670 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.009687 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.009548 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014712 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006668 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018967 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016491 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009387 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008305 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.006755 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009760 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013118 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009387 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016491 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009387 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009670 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006668 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018967 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017489 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.009687 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.009548 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014712 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006505 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008305 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.006412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8795 % Double Excitation Contribution : 4.1205 % ||T1||/||T2|| : 4.8238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.688209 | | 7 2 | 1 1 | 10 | | 0.688208 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.060453 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.062201 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.060452 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.062201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195836 Printed all double excitations greater than 0.040598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3808 % Double Excitation Contribution : 89.6192 % ||T1||/||T2|| : 0.3403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | -0.220653 | | 7 2 | 2 1 | 11 | | -0.220606 | | 8 1 | 1 3 | 7 | | 0.064727 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.615445 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.615901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.064438 Printed all double excitations greater than 0.189335 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214142 5.827114 2 0.233235 6.346658 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213941 5.821638 2 0.233030 6.341068 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213944 5.821719 2 0.233033 6.341151 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.071119980219436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3289 % Double Excitation Contribution : 2.6711 % ||T1||/||T2|| : 6.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.691945 | | 7 2 | 1 1 | 10 | | 0.691945 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008097 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008097 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011829 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.010767 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011829 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.010767 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013147 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013078 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.026235 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015808 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006696 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009298 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.007055 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.007055 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.021696 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022263 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008306 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009298 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014655 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014756 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013078 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.021696 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022263 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008306 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009298 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.026235 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015808 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006696 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009298 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014655 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013147 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014756 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006664 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006664 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023677 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008004 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023677 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008004 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007601 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008068 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007504 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007750 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006614 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007162 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013117 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.011424 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011424 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010961 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010961 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006748 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008691 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008691 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007459 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024778 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006748 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007459 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007411 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009332 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024778 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023677 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008004 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023677 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008004 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.011424 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007601 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008068 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007504 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007750 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006614 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007162 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013117 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011424 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006748 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008691 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006748 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010961 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010961 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008691 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024778 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024778 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007459 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007459 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007411 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009332 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013078 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.009709 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011795 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009298 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010257 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017301 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009600 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008404 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.008685 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014655 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006639 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018910 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018250 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009298 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008160 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.009709 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011795 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013078 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009298 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018250 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009298 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009600 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006639 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018910 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017301 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008404 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.008685 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014655 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008160 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.006537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8597 % Double Excitation Contribution : 4.1403 % ||T1||/||T2|| : 4.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.687701 | | 7 2 | 1 1 | 10 | | 0.687701 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.057089 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.060455 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.057089 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.060455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040695 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214228 5.829449 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214224 5.829339 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.089928745314580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3271 % Double Excitation Contribution : 2.6729 % ||T1||/||T2|| : 6.0342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.691933 | | 7 2 | 1 1 | 10 | | 0.691933 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008102 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008102 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011837 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.010779 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011837 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.010779 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013146 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013077 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.026269 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015849 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006712 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009297 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.007063 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.007063 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.021723 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022299 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008321 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009297 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014654 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014755 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013077 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.021723 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022299 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008321 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009297 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.026269 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015849 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006712 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009297 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014654 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013146 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014755 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006670 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006670 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023675 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008004 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023675 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008004 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007602 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008066 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007503 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007751 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006614 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007162 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013117 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.011424 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011424 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010959 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010959 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006748 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008691 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008691 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007459 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024778 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006748 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007459 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007413 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009332 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024778 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023675 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008004 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023675 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008004 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.011424 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007602 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008066 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007503 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007751 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006614 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007162 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013117 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011424 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006748 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008691 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006748 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010959 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010959 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008691 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024778 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024778 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007459 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007459 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007413 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009332 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013077 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.009751 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011832 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009297 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010253 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017292 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009599 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008387 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.008673 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014654 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006640 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018901 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018282 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009297 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008159 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.009751 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011832 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013077 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009297 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018282 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009297 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009599 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006640 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018901 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017292 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008387 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.008673 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014654 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008159 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197309 Printed all double excitations greater than 0.006540 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.764909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1648835339 4.4867091912 2 0.1942543873 5.2859307681 3 0.6494495591 17.6724214779 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.139269469723644 @@ 8 2 -109.109898616306182 @@ 8 3 -108.654703444525808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3194 % Double Excitation Contribution (+/-): 0.1080 % / 0.5725 % ||T1||/||T2|| : 12.0805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.697279 | | 7 2 | 1 1 | 10 | | 0.697279 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004417 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004417 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006567 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005739 | | 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003327 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006567 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005739 | | 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003327 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007300 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006622 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006111 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.003787 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.003787 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013303 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008557 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003531 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003883 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006411 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013303 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004552 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008557 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003531 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006622 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006111 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007300 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003883 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003595 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003595 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012268 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004128 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.004000 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003508 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.003542 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003835 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003701 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004349 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003776 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003876 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003752 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003464 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003476 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006667 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005599 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003897 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004638 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003349 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004846 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005472 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003786 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015452 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004574 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003520 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005940 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003469 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004180 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004291 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004601 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005456 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.003475 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005219 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004008 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003735 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003751 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004465 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012380 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.004000 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003508 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.003542 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003835 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012268 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004128 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005599 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003701 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004349 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003776 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003876 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003752 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003464 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003476 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006667 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003897 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004638 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003349 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004846 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003520 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005940 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004291 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003469 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005472 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004008 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004180 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005219 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012380 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003735 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003786 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015452 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004574 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004601 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005456 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.003475 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003751 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004465 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005545 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006741 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003540 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004579 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004871 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004412 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005295 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005432 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004901 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004013 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003737 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004656 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007443 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003406 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009284 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005220 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004230 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006411 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003540 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004552 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004579 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005545 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006741 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004871 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004013 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005220 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004901 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003406 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009284 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005432 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003737 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004656 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007443 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004230 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004412 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8067 % Double Excitation Contribution (+/-): 0.1296 % / 1.0637 % ||T1||/||T2|| : 9.0994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.697236 | | 7 2 | 1 1 | 10 | | -0.697236 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.031142 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.031592 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.031142 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.031592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8615 % Double Excitation Contribution (+/-): 0.6366 % / 97.5019 % ||T1||/||T2|| : 0.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.054510 | | 8 1 | 1 3 | 7 | | -0.118716 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682503 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.027288 Printed all double excitations greater than 0.198130 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.649450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167183 4.549283 2 0.196894 5.357755 3 0.654252 17.803099 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.654252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167094 4.546868 2 0.196800 5.355208 3 0.654060 17.797886 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.654060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167098 4.546960 2 0.196804 5.355310 3 0.654068 17.798088 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.650085275843125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3189 % Double Excitation Contribution (+/-): 0.1072 % / 0.5738 % ||T1||/||T2|| : 12.0761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.697180 | | 7 2 | 1 1 | 10 | | 0.697180 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004436 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004436 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006589 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005760 | | 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003340 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006589 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005760 | | 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003340 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007294 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006781 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006251 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.003802 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.003802 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013408 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008669 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003577 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003896 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006295 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013408 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004503 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008669 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003577 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006781 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006251 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007294 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003896 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003611 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003611 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012250 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004127 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003991 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003511 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.003540 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003835 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003701 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004342 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003757 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003874 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003755 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003467 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003475 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006668 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005590 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003891 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004624 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003356 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004868 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005477 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003644 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015389 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004562 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003540 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005954 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003473 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004179 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004297 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004485 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005418 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.003468 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005213 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004005 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003735 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003757 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004465 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012360 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003991 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003511 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.003540 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003835 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012250 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004127 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005590 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003701 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004342 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003757 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003874 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003755 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003467 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003475 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006668 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003891 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004624 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003356 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004868 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003540 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005954 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004297 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003473 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005477 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004005 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004179 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005213 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012360 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003735 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003644 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015389 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004562 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004485 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005418 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.003468 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003757 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004465 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005540 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006734 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003732 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004717 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004866 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004397 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005276 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005416 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004886 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003804 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003642 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004589 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007434 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003402 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009255 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005358 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004215 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006295 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003732 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004503 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004717 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005540 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006734 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004866 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003804 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005358 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004886 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003402 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009255 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005416 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003642 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004589 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007434 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004215 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004397 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8141 % Double Excitation Contribution (+/-): 0.1288 % / 1.0571 % ||T1||/||T2|| : 9.1281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.697167 | | 7 2 | 1 1 | 10 | | -0.697167 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.030633 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.031356 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.030633 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.031356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8991 % Double Excitation Contribution (+/-): 0.6316 % / 97.4693 % ||T1||/||T2|| : 0.1391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.055435 | | 8 1 | 1 3 | 7 | | -0.119781 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682276 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.027562 Printed all double excitations greater than 0.198092 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173476 4.720532 2 0.204257 5.558111 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173400 4.718457 2 0.204171 5.555767 Converged root to diff. 0.000086 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.099982310112495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3192 % Double Excitation Contribution (+/-): 0.1048 % / 0.5760 % ||T1||/||T2|| : 12.0783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.696891 | | 7 2 | 1 1 | 10 | | 0.696891 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004500 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004500 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006650 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005817 | | 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003372 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006650 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005817 | | 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003372 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007258 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007190 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006606 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.003837 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.003837 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013662 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008943 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003693 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003924 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005938 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013662 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004360 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008943 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003693 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007190 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006606 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007258 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003924 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003659 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003659 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012183 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004122 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003957 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003517 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.003531 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003831 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003701 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004310 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003696 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003864 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003764 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003472 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003470 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006664 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005559 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003876 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004571 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003377 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004920 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005482 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015177 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004520 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003591 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005992 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003483 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004174 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004311 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004135 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005293 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.003437 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005188 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003995 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003732 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003765 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004460 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012288 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003957 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003517 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.003531 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003831 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012183 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004122 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005559 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003701 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004310 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003696 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003864 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003764 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003472 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003470 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006664 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003876 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004571 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003377 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004920 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003591 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005992 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004311 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003483 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005482 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003995 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004174 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005188 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012288 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003732 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015177 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004520 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004135 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005293 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.003437 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003765 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004460 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005519 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006704 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004246 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005076 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004855 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004340 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005211 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005346 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004844 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003351 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004379 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007398 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003388 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009142 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005718 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004162 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005938 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004246 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004360 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005076 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005519 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006704 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004855 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005718 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004844 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003388 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009142 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005346 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003351 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004379 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007398 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004162 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004340 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8384 % Double Excitation Contribution (+/-): 0.1262 % / 1.0354 % ||T1||/||T2|| : 9.2242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.696987 | | 7 2 | 1 1 | 10 | | -0.696987 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.029167 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.030630 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.029167 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.030630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021556 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173724 4.727280 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173721 4.727192 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.130431898376600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3193 % Double Excitation Contribution (+/-): 0.1047 % / 0.5761 % ||T1||/||T2|| : 12.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.696882 | | 7 2 | 1 1 | 10 | | 0.696882 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004503 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004503 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006652 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005820 | | 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003373 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006652 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005820 | | 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003373 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007255 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007203 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006618 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.003838 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.003838 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013670 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008952 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003698 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003923 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005922 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013670 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004356 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008952 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003698 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007203 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006618 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007255 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003923 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003661 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003661 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012181 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004121 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003956 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003516 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.003530 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003832 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003702 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004309 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003694 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003863 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003765 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003472 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003470 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006663 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005558 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003875 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004569 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003379 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004922 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005481 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015170 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004518 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003591 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005996 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003483 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004174 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004311 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004123 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005289 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.003436 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005187 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003994 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003731 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003765 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004459 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012286 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003956 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003516 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.003530 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003832 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012181 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004121 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005558 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003702 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004309 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003694 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003863 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003765 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003472 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003470 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006663 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003875 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004569 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003379 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004922 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003591 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005996 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004311 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003483 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005481 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003994 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004174 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005187 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012286 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003731 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015170 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004518 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004123 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005289 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.003436 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003765 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004459 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005517 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006703 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004264 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005087 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004855 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004336 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005208 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005341 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004843 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003338 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004371 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007396 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003388 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009135 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005730 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004159 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005922 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004264 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004356 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005087 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005517 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006703 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004855 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005730 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004843 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003388 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009135 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005341 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003338 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004371 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007396 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004159 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004336 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003300 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8071491021 Total MP2 energy: -109.3102261902 Total CC2 energy: -109.3319765005 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6378373 | 17.35644 | 139989.103 | 93.21 | | ^1Ag | 2 | 0.7336882 | 19.96467 | 161025.942 | 89.22 | | ^1Ag | 3 | 0.7710778 | 20.98209 | 169232.012 | 92.72 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6064151 | 16.50139 | 133092.726 | 97.69 | | ^3Ag | 2 | 0.6916214 | 18.81997 | 151793.340 | 97.19 | | ^3Ag | 3 | 0.7538942 | 20.51450 | 165460.650 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4703742 | 12.79953 | 103235.206 | 86.47 | | ^1B3u | 2 | 0.6665708 | 18.13831 | 146295.384 | 96.26 | | ^1B3u | 3 | 0.7510664 | 20.43756 | 164840.016 | 92.54 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3898399 | 10.60808 | 85559.978 | 97.18 | | ^3B3u | 2 | 0.6417742 | 17.46357 | 140853.163 | 98.90 | | ^3B3u | 3 | 0.7415987 | 20.17993 | 162762.093 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4703742 | 12.79953 | 103235.206 | 86.47 | | ^1B2u | 2 | 0.6665708 | 18.13831 | 146295.384 | 96.26 | | ^1B2u | 3 | 0.7510664 | 20.43756 | 164840.016 | 92.54 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3898399 | 10.60808 | 85559.978 | 97.18 | | ^3B2u | 2 | 0.6417742 | 17.46357 | 140853.163 | 98.90 | | ^3B2u | 3 | 0.7415987 | 20.17993 | 162762.093 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7710774 | 20.98208 | 169231.937 | 90.08 | | ^1B1g | 2 | 0.7774096 | 21.15439 | 170621.693 | 91.09 | | ^1B1g | 3 | 1.0976913 | 29.86970 | 240915.383 | 15.60 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7640692 | 20.79138 | 167693.795 | 97.72 | | ^3B1g | 2 | 0.7771836 | 21.14824 | 170572.073 | 97.24 | | ^3B1g | 3 | 1.0990741 | 29.90733 | 241218.888 | 41.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2848982 | 7.75247 | 62527.926 | 97.36 | | ^1B1u | 2 | 0.4275515 | 11.63427 | 93836.713 | 96.79 | | ^1B1u | 3 | 0.6045598 | 16.45091 | 132685.545 | 94.05 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1749338 | 4.76019 | 38393.541 | 99.42 | | ^3B1u | 2 | 0.2188417 | 5.95499 | 48030.197 | 99.38 | | ^3B1u | 3 | 0.5063434 | 13.77830 | 111129.522 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2513929 | 6.84075 | 55174.354 | 94.35 | | ^1B2g | 2 | 0.5848166 | 15.91367 | 128352.398 | 97.27 | | ^1B2g | 3 | 0.7844772 | 21.34671 | 172172.840 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2132253 | 5.80216 | 46797.549 | 98.48 | | ^3B2g | 2 | 0.5378323 | 14.63516 | 118040.540 | 99.30 | | ^3B2g | 3 | 0.7685078 | 20.91216 | 168667.956 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2513929 | 6.84075 | 55174.354 | 94.35 | | ^1B3g | 2 | 0.5848166 | 15.91367 | 128352.398 | 97.27 | | ^1B3g | 3 | 0.7844772 | 21.34671 | 172172.840 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2132253 | 5.80216 | 46797.549 | 98.48 | | ^3B3g | 2 | 0.5378323 | 14.63516 | 118040.540 | 99.30 | | ^3B3g | 3 | 0.7685078 | 20.91216 | 168667.956 | 98.03 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2589264 | 7.04574 | 56827.765 | 97.81 | | ^1Au | 2 | 0.2848983 | 7.75248 | 62527.950 | 97.36 | | ^1Au | 3 | 0.9007002 | 24.50930 | 197680.847 | 93.66 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2188411 | 5.95497 | 48030.079 | 99.38 | | ^3Au | 2 | 0.2563380 | 6.97531 | 56259.683 | 99.19 | | ^3Au | 3 | 0.8940023 | 24.32704 | 196210.822 | 98.35 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6941392105 2 ^1Ag -108.5982883177 3 ^1Ag -108.5608987093 1 ^3Ag -108.7255614170 2 ^3Ag -108.6403551462 3 ^3Ag -108.5780823017 1 ^1B3u -108.8616022864 2 ^1B3u -108.6654056798 3 ^1B3u -108.5809101190 1 ^3B3u -108.9421365535 2 ^3B3u -108.6902022610 3 ^3B3u -108.5903778305 1 ^1B2u -108.8616022864 2 ^1B2u -108.6654056798 3 ^1B2u -108.5809101190 1 ^3B2u -108.9421365535 2 ^3B2u -108.6902022610 3 ^3B2u -108.5903778305 1 ^1B1g -108.5608990521 2 ^1B1g -108.5545668578 3 ^1B1g -108.2342852386 1 ^3B1g -108.5679073446 2 ^3B1g -108.5547929441 3 ^3B1g -108.2329023659 1 ^1B1u -109.0470783026 2 ^1B1u -108.9044249720 3 ^1B1u -108.7274166696 1 ^3B1u -109.1570426527 2 ^3B1u -109.1131348170 3 ^3B1u -108.8256331350 1 ^1B2g -109.0805836452 2 ^1B2g -108.7471599405 3 ^1B2g -108.5474993121 1 ^3B2g -109.1187511756 2 ^3B2g -108.7941442214 3 ^3B2g -108.5634687377 1 ^1B3g -109.0805836452 2 ^1B3g -108.7471599405 3 ^1B3g -108.5474993121 1 ^3B3g -109.1187511756 2 ^3B3g -108.7941442214 3 ^3B3g -108.5634687377 1 ^1Au -109.0730501491 2 ^1Au -109.0470781941 3 ^1Au -108.4312762807 1 ^3Au -109.1131353585 2 ^3Au -109.0756385226 3 ^3Au -108.4379742056 Total SCF energy: -108.8071491021 Total RSTAR energy: -109.3319765005 Total CCSD energy: -109.2683153903 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4325739 | 11.77093 | 94938.993 | 1.21 | | ^1Ag | 2 | 0.5735691 | 15.60761 | 125883.876 | 5.31 | | ^1Ag | 3 | 0.5778354 | 15.72370 | 126820.204 | 11.55 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6155977 | 16.75126 | 135108.070 | 98.32 | | ^3Ag | 2 | 0.6240708 | 16.98183 | 136967.700 | 31.71 | | ^3Ag | 3 | 0.6885660 | 18.73683 | 151122.770 | 94.07 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4365813 | 11.87998 | 95818.518 | 62.84 | | ^1B3u | 2 | 0.5799754 | 15.78193 | 127289.875 | 29.87 | | ^1B3u | 3 | 0.6195559 | 16.85897 | 135976.791 | 19.22 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3794866 | 10.32636 | 83287.691 | 96.39 | | ^3B3u | 2 | 0.4864129 | 13.23597 | 106755.299 | 3.70 | | ^3B3u | 3 | 0.5477087 | 14.90391 | 120208.159 | 10.61 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4365813 | 11.87998 | 95818.518 | 62.84 | | ^1B2u | 2 | 0.5799754 | 15.78193 | 127289.875 | 29.87 | | ^1B2u | 3 | 0.6195559 | 16.85897 | 135976.791 | 19.22 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3794866 | 10.32636 | 83287.691 | 96.39 | | ^3B2u | 2 | 0.4864129 | 13.23597 | 106755.299 | 3.70 | | ^3B2u | 3 | 0.5477087 | 14.90391 | 120208.159 | 10.61 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4942364 | 13.44886 | 108472.358 | 0.02 | | ^1B1g | 2 | 0.5735690 | 15.60761 | 125883.839 | 2.83 | | ^1B1g | 3 | 0.5778356 | 15.72371 | 126820.258 | 6.51 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4309755 | 11.72744 | 94588.196 | 0.36 | | ^3B1g | 2 | 0.4899078 | 13.33107 | 107522.333 | 1.51 | | ^3B1g | 3 | 0.5922034 | 16.11467 | 129973.626 | 15.79 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2438385 | 6.63518 | 53516.369 | 95.85 | | ^1B1u | 2 | 0.4163898 | 11.33054 | 91386.987 | 96.16 | | ^1B1u | 3 | 0.6218764 | 16.92212 | 136486.091 | 93.86 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1203927 | 3.27605 | 26423.147 | 99.42 | | ^3B1u | 2 | 0.1761248 | 4.79260 | 38654.929 | 99.34 | | ^3B1u | 3 | 0.4921673 | 13.39255 | 108018.240 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2387133 | 6.49572 | 52391.516 | 94.33 | | ^1B2g | 2 | 0.5456092 | 14.84678 | 119747.381 | 95.30 | | ^1B2g | 3 | 0.7031636 | 19.13405 | 154326.564 | 50.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1942435 | 5.28564 | 42631.530 | 98.73 | | ^3B2g | 2 | 0.4980112 | 13.55157 | 109300.819 | 98.99 | | ^3B2g | 3 | 0.6940885 | 18.88711 | 152334.810 | 58.09 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2387133 | 6.49572 | 52391.516 | 94.33 | | ^1B3g | 2 | 0.5456092 | 14.84678 | 119747.381 | 95.30 | | ^1B3g | 3 | 0.7031636 | 19.13405 | 154326.564 | 50.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1942435 | 5.28564 | 42631.530 | 98.73 | | ^3B3g | 2 | 0.4980112 | 13.55157 | 109300.819 | 98.99 | | ^3B3g | 3 | 0.6940885 | 18.88711 | 152334.810 | 58.09 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2229152 | 6.06583 | 48924.225 | 97.14 | | ^1Au | 2 | 0.2438386 | 6.63518 | 53516.379 | 95.85 | | ^1Au | 3 | 0.8596426 | 23.39207 | 188669.743 | 83.96 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1761245 | 4.79259 | 38654.863 | 99.34 | | ^3Au | 2 | 0.2126136 | 5.78551 | 46663.285 | 98.94 | | ^3Au | 3 | 0.7649086 | 20.81422 | 167878.040 | 3.26 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8357415071 2 ^1Ag -108.6947462433 3 ^1Ag -108.6904800202 1 ^3Ag -108.6527177238 2 ^3Ag -108.6442446235 3 ^3Ag -108.5797493813 1 ^1B3u -108.8317340949 2 ^1B3u -108.6883400385 3 ^1B3u -108.6487595367 1 ^3B3u -108.8888287438 2 ^3B3u -108.7819024551 3 ^3B3u -108.7206067119 1 ^1B2u -108.8317340949 2 ^1B2u -108.6883400385 3 ^1B2u -108.6487595367 1 ^3B2u -108.8888287438 2 ^3B2u -108.7819024551 3 ^3B2u -108.7206067119 1 ^1B1g -108.7740789560 2 ^1B1g -108.6947464136 3 ^1B1g -108.6904797704 1 ^3B1g -108.8373398540 2 ^3B1g -108.7784075891 3 ^3B1g -108.6761119715 1 ^1B1u -109.0244768716 2 ^1B1u -108.8519256363 3 ^1B1u -108.6464389985 1 ^3B1u -109.1479226708 2 ^3B1u -109.0921905729 3 ^3B1u -108.7761480717 1 ^1B2g -109.0296020784 2 ^1B2g -108.7227061722 3 ^1B2g -108.5651518212 1 ^3B2g -109.0740718471 2 ^3B2g -108.7703042089 3 ^3B2g -108.5742269183 1 ^1B3g -109.0296020784 2 ^1B3g -108.7227061722 3 ^1B3g -108.5651518212 1 ^3B3g -109.0740718471 2 ^3B3g -108.7703042089 3 ^3B3g -108.5742269183 1 ^1Au -109.0454002174 2 ^1Au -109.0244768246 3 ^1Au -108.4086727820 1 ^3Au -109.0921908755 2 ^3Au -109.0557018198 3 ^3Au -108.5034067511 Total SCF energy: -108.8071491021 Total RSTAR energy: -109.2683153903 Total CC3 energy: -109.3041530036 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3543226 | 9.64161 | 77764.814 | 0.81 | | ^1Ag | 2 | 0.4828560 | 13.13918 | 105974.650 | 0.19 | | ^1Ag | 3 | 0.4994112 | 13.58967 | 109608.082 | 4.45 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5266624 | 14.33121 | 115589.028 | 5.19 | | ^3Ag | 2 | 0.6043208 | 16.44440 | 132633.077 | 97.74 | | ^3Ag | 3 | 0.6542002 | 17.80169 | 143580.352 | 70.09 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3863969 | 10.51440 | 84804.326 | 31.22 | | ^1B3u | 2 | 0.5015422 | 13.64766 | 110075.791 | 29.33 | | ^1B3u | 3 | 0.5285537 | 14.38268 | 116004.121 | 35.21 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3660873 | 9.96174 | 80346.878 | 86.59 | | ^3B3u | 2 | 0.3895027 | 10.59891 | 85485.963 | 10.15 | | ^3B3u | 3 | 0.4438350 | 12.07736 | 97410.512 | 45.62 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3863969 | 10.51440 | 84804.326 | 31.22 | | ^1B2u | 2 | 0.5015422 | 13.64766 | 110075.791 | 29.33 | | ^1B2u | 3 | 0.5285537 | 14.38268 | 116004.121 | 35.21 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3660873 | 9.96174 | 80346.878 | 86.59 | | ^3B2u | 2 | 0.3895027 | 10.59891 | 85485.963 | 10.15 | | ^3B2u | 3 | 0.4438350 | 12.07736 | 97410.512 | 45.62 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4224253 | 11.49478 | 92711.635 | 0.02 | | ^1B1g | 2 | 0.4828555 | 13.13917 | 105974.538 | 0.10 | | ^1B1g | 3 | 0.4994073 | 13.58956 | 109607.229 | 2.40 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3564273 | 9.69888 | 78226.752 | 0.28 | | ^3B1g | 2 | 0.4081976 | 11.10762 | 89589.019 | 0.86 | | ^3B1g | 3 | 0.4875994 | 13.26825 | 107015.696 | 1.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2330328 | 6.34114 | 51144.779 | 95.86 | | ^1B1u | 2 | 0.3635021 | 9.89140 | 79779.493 | 96.33 | | ^1B1u | 3 | 0.5930646 | 16.13811 | 130162.623 | 92.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1239209 | 3.37206 | 27197.493 | 99.36 | | ^3B1u | 2 | 0.1737220 | 4.72722 | 38127.563 | 99.32 | | ^3B1u | 3 | 0.4856214 | 13.21443 | 106581.567 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2338603 | 6.36366 | 51326.402 | 93.20 | | ^1B2g | 2 | 0.5288600 | 14.39101 | 116071.353 | 93.13 | | ^1B2g | 3 | 0.6320535 | 17.19905 | 138719.705 | 33.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1909967 | 5.19728 | 41918.929 | 98.52 | | ^3B2g | 2 | 0.4865730 | 13.24032 | 106790.424 | 98.65 | | ^3B2g | 3 | 0.5995810 | 16.31543 | 131592.810 | 14.91 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2338603 | 6.36366 | 51326.402 | 93.20 | | ^1B3g | 2 | 0.5288600 | 14.39101 | 116071.353 | 93.13 | | ^1B3g | 3 | 0.6320535 | 17.19905 | 138719.705 | 33.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1909967 | 5.19728 | 41918.929 | 98.52 | | ^3B3g | 2 | 0.4865730 | 13.24032 | 106790.424 | 98.65 | | ^3B3g | 3 | 0.5995810 | 16.31543 | 131592.810 | 14.91 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2142243 | 5.82934 | 47016.790 | 97.33 | | ^1Au | 2 | 0.2330330 | 6.34115 | 51144.836 | 95.86 | | ^1Au | 3 | 0.8239081 | 22.41968 | 180826.917 | 10.38 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1737211 | 4.72719 | 38127.375 | 99.32 | | ^3Au | 2 | 0.2041707 | 5.55577 | 44810.287 | 98.84 | | ^3Au | 3 | 0.6540677 | 17.79809 | 143551.272 | 1.90 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9498304349 2 ^1Ag -108.8212969671 3 ^1Ag -108.8047418316 1 ^3Ag -108.7774906360 2 ^3Ag -108.6998322318 3 ^3Ag -108.6499527794 1 ^1B3u -108.9177560603 2 ^1B3u -108.8026107923 3 ^1B3u -108.7755993321 1 ^3B3u -108.9380656894 2 ^3B3u -108.9146502922 3 ^3B3u -108.8603180482 1 ^1B2u -108.9177560603 2 ^1B2u -108.8026107923 3 ^1B2u -108.7755993321 1 ^3B2u -108.9380656894 2 ^3B2u -108.9146502922 3 ^3B2u -108.8603180482 1 ^1B1g -108.8817277071 2 ^1B1g -108.8212974762 3 ^1B1g -108.8047457155 1 ^3B1g -108.9477256910 2 ^3B1g -108.8959553939 3 ^3B1g -108.8165536124 1 ^1B1u -109.0711202429 2 ^1B1u -108.9406508834 3 ^1B1u -108.7110884491 1 ^3B1u -109.1802321071 2 ^3B1u -109.1304310422 3 ^3B1u -108.8185316470 1 ^1B2g -109.0702927057 2 ^1B2g -108.7752930009 3 ^1B2g -108.6720995155 1 ^3B2g -109.1131563082 2 ^3B2g -108.8175800255 3 ^3B2g -108.7045720381 1 ^1B3g -109.0702927057 2 ^1B3g -108.7752930009 3 ^1B3g -108.6720995155 1 ^3B3g -109.1131563082 2 ^3B3g -108.8175800255 3 ^3B3g -108.7045720381 1 ^1Au -109.0899287453 2 ^1Au -109.0711199802 3 ^1Au -108.4802449408 1 ^3Au -109.1304318984 2 ^3Au -109.0999823101 3 ^3Au -108.6500852758 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12725.843 3749.311 Date and time (Linux) : Wed Oct 9 09:36:06 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 32 minutes 6 seconds Total wall time used in DALTON: 1 hour 2 minutes 29 seconds Date and time (Linux) : Wed Oct 9 09:36:06 2019 Host name : nazare087.cluster