************************************************************************ *************** 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 09:42:53 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ 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-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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 ---------------------------- 9 : 0.00000000 0.00000000 0.80000000 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 --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 54 30 ---------------------------------------------------------------------- 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.809721 0.000000 1.000000 0.000000 IC 6.809721 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 74214.35 MHz ( 2.475524 cm-1) @ Nuclear repulsion energy : 50.625000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 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: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.05 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 -26.441656 -2.189683 -0.683623 Huckel EHT eigenvalues for symmetry : 2 -0.925118 Huckel EHT eigenvalues for symmetry : 3 -0.925118 Huckel EHT eigenvalues for symmetry : 5 -26.426873 -1.293692 -0.334873 Huckel EHT eigenvalues for symmetry : 6 -0.534882 Huckel EHT eigenvalues for symmetry : 7 -0.534882 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:42:53 2019 Host name : nazare077.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 18 @ 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 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 ) @ 1 -197.191089411 4.85D+00 -1.97D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.977133 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -197.850000119 1.04D+00 -6.59D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.967631 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -197.892944626 3.26D-01 -4.29D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.978616 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -197.896778690 4.55D-02 -3.83D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.975393 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -197.896894929 4.09D-03 -1.16D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.975745 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -197.896895782 5.03D-04 -8.53D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.975713 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -197.896895798 5.31D-05 -1.62D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.975715 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -197.896895799 2.41D-06 -1.12D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.975714 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -197.896895799 3.03D-07 -2.27D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -197.896895798610 3.03D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.36788500 -2.48067942 -0.99569719 1.23084073 1.52330385 3.43433839 4.92076202 7.76538335 2 B3u -1.12739598 1.27039464 3.36653254 3 B2u -1.12739598 1.27039464 3.36653254 4 B1g 3.43433839 5 B1u -26.36417055 -1.26751551 0.85147340 1.70740216 2.71034350 4.28540520 5.84235335 8.49814219 6 B2g -0.40857098 1.50691930 5.52314585 7 B3g -0.40857098 1.50691930 5.52314585 8 Au 4.28540520 E(LUMO) : 0.85147340 au (symmetry 5) - E(HOMO) : -0.40857098 au (symmetry 7) ------------------------------------------ gap : 1.26004438 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.026 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -197.896895798610 @ Nuclear repulsion: 50.625000000000 @ Electronic energy: -248.521895798610 @ Final gradient norm: 0.000000303436 Date and time (Linux) : Wed Oct 9 09:42:53 2019 Host name : nazare077.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 F :s 0.7077 -0.0057 -0.0182 0.1536 -0.3732 0.0000 0.2074 2 F :s 0.0058 0.6525 0.2104 0.5291 -1.5978 0.0000 0.5617 3 F :s -0.0021 -0.1978 0.2321 -0.3434 1.9671 -0.0000 -0.6654 4 F :pz -0.0029 -0.3544 0.6679 -0.5813 -0.3962 0.0000 -0.4433 5 F :pz 0.0022 0.1335 -0.1185 1.2217 0.3752 0.0000 0.6469 6 F :dxx -0.0008 -0.0067 0.0051 0.0065 -0.0816 -0.3337 0.3124 7 F :dyy -0.0008 -0.0067 0.0051 0.0065 -0.0816 0.3337 0.3124 8 F :dzz -0.0007 0.0216 -0.0225 0.0600 -0.1028 0.0000 -0.3391 Orbital 8 1 F :s 0.4407 2 F :s 3.0466 3 F :s -1.0777 4 F :pz -0.1408 5 F :pz 0.0564 6 F :dxx -0.5449 7 F :dyy -0.5449 8 F :dzz -0.5984 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6937 -0.8695 0.3291 2 F :px -0.1023 1.0150 -0.1983 3 F :dxz -0.0429 0.0721 0.6044 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6937 -0.8695 0.3291 2 F :py -0.1023 1.0150 -0.1983 3 F :dyz -0.0429 0.0721 0.6044 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6674 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7083 0.0001 0.0482 -0.0434 0.6732 -0.0000 0.1015 2 F :s 0.0061 0.6601 -0.2679 0.0645 2.6476 -0.0000 0.5590 3 F :s -0.0039 0.1485 -3.1777 0.2969 -7.4493 -0.0000 1.7961 4 F :pz -0.0049 0.2829 0.1394 -1.1601 -0.1493 -0.0000 -1.3760 5 F :pz 0.0030 -0.0789 2.1744 0.8322 2.5005 0.0000 -0.4054 6 F :dxx -0.0006 0.0043 0.0086 0.0180 0.1166 -0.3774 -0.2858 7 F :dyy -0.0006 0.0043 0.0086 0.0180 0.1166 0.3774 -0.2858 8 F :dzz 0.0004 -0.0137 0.0015 -0.1435 0.0769 0.0000 0.6958 Orbital 8 1 F :s 0.1158 2 F :s 1.9946 3 F :s 2.1196 4 F :pz 0.5877 5 F :pz -1.3000 6 F :dxx -0.6397 7 F :dyy -0.6397 8 F :dzz -0.7963 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7867 0.9207 -0.2528 2 F :px 0.1528 -1.6446 -0.2297 3 F :dxz 0.0066 0.0205 0.9929 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7867 0.9207 -0.2528 2 F :py 0.1528 -1.6446 -0.2297 3 F :dyz 0.0066 0.0205 0.9929 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7549 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:42:53 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster MP2 energy : -198.2446505016943661 Iter. 1: Coupled cluster CC2 energy : -198.2445649869999613 Iter. 2: Coupled cluster CC2 energy : -198.2455048905465560 Iter. 3: Coupled cluster CC2 energy : -198.2455650232917037 Iter. 4: Coupled cluster CC2 energy : -198.2455630378881892 Iter. 5: Coupled cluster CC2 energy : -198.2455631124747129 Iter. 6: Coupled cluster CC2 energy : -198.2455631057561902 CC2 energy converged to within 0.10D-07 is -198.245563105756 Final 2-norm of the CC vector function: 4.89542554D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.8968957986 Total MP2 energy: -198.2446505017 Total CC2 energy: -198.2455631058 +--------------------------------------------+ ! 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: 2617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3964744983 38.0000041127 2 1.5151513646 41.2293659179 3 1.6280549172 44.3016278666 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.849088607454604 @@ 1 2 -196.730411741172560 @@ 1 3 -196.617508188565921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.0000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7418 % Double Excitation Contribution : 1.2582 % ||T1||/||T2|| : 8.8588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.698190 | | 7 7 | 1 1 | 34 | | -0.698190 | +-----------------------------------------------------------------------------+ | 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.024494 | | 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.024494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8310 % Double Excitation Contribution : 2.1690 % ||T1||/||T2|| : 6.7160 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 | 11 | | 0.275062 | | 5 5 | 1 2 | 26 | | 0.501743 | | 6 6 | 1 1 | 32 | | 0.555304 | | 7 7 | 1 1 | 34 | | 0.555304 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.030868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0467 % Double Excitation Contribution : 2.9533 % ||T1||/||T2|| : 5.7324 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 | 16 | | -0.244492 | | 3 3 | 1 1 | 18 | | -0.244492 | | 5 5 | 1 2 | 26 | | 0.803364 | | 6 6 | 1 1 | 32 | | -0.312789 | | 7 7 | 1 1 | 34 | | -0.312789 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.047914 | | 1 5 5 1 | 2 1 2 3 | 29 13 | 1692 | -0.035903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197025 Printed all double excitations greater than 0.034370 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2732669573 34.6473563781 2 1.3432411845 36.5514519575 3 1.5256794860 41.5158506759 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.972296148414614 @@ 1 2 -196.902321921278372 @@ 1 3 -196.719883619716882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6939 % Double Excitation Contribution (+/-): 0.1280 % / 0.1781 % ||T1||/||T2|| : 18.0471 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 | 26 | | -0.218584 | | 6 6 | 1 1 | 32 | | 0.656897 | | 7 7 | 1 1 | 34 | | 0.656897 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.012845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.199694 Printed all double excitations greater than 0.011065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5836 % Double Excitation Contribution (+/-): 0.1280 % / 0.2884 % ||T1||/||T2|| : 15.4647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.692385 | | 7 7 | 1 1 | 34 | | 0.692385 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.015898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199583 Printed all double excitations greater than 0.012906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2738 % Double Excitation Contribution (+/-): 0.2041 % / 0.5221 % ||T1||/||T2|| : 11.6917 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 | 11 | | 0.422926 | | 5 5 | 1 2 | 26 | | 0.857167 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.019624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017044 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7949202550 21.6308804749 2 1.4209161163 38.6650943703 3 1.7249848960 46.9392267612 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.450642850764524 @@ 2 2 -196.824646989474672 @@ 2 3 -196.520578209765802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9626 % Double Excitation Contribution : 2.0374 % ||T1||/||T2|| : 6.9342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.984271 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.029979 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.044544 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.042360 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.039520 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.031538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197952 Printed all double excitations greater than 0.028547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0867 % Double Excitation Contribution : 1.9133 % ||T1||/||T2|| : 7.1600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.977393 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.039896 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.033795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198077 Printed all double excitations greater than 0.027664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3622 % Double Excitation Contribution : 1.6378 % ||T1||/||T2|| : 7.7497 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 | 5 | | 0.979417 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.030130 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.046434 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.029105 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.026989 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.028761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025595 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7450793189 20.2746396128 2 1.3660315027 37.1716080615 3 1.6907004184 46.0062986684 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.500483786881460 @@ 2 2 -196.879531603105278 @@ 2 3 -196.554862687377891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3429 % Double Excitation Contribution (+/-): 0.2079 % / 0.4492 % ||T1||/||T2|| : 12.2961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.984598 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.023418 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.018997 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.018689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3582 % Double Excitation Contribution (+/-): 0.2008 % / 0.4410 % ||T1||/||T2|| : 12.4419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.980351 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.017542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5080 % Double Excitation Contribution (+/-): 0.1438 % / 0.3482 % ||T1||/||T2|| : 14.2216 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 | 5 | | 0.969818 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | 0.014452 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.020348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014029 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7949202550 21.6308804749 2 1.4209161163 38.6650943703 3 1.7249848960 46.9392267612 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.450642850764524 @@ 3 2 -196.824646989474672 @@ 3 3 -196.520578209765802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9626 % Double Excitation Contribution : 2.0374 % ||T1||/||T2|| : 6.9342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.984271 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.039520 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.042360 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.029979 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.044544 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.031538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197952 Printed all double excitations greater than 0.028547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0867 % Double Excitation Contribution : 1.9133 % ||T1||/||T2|| : 7.1600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.977393 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.033795 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.039896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198077 Printed all double excitations greater than 0.027664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3622 % Double Excitation Contribution : 1.6378 % ||T1||/||T2|| : 7.7497 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 | 5 | | 0.979417 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.030130 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.046434 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.028761 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.026989 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.029105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025595 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7450793189 20.2746396128 2 1.3660315027 37.1716080615 3 1.6907004184 46.0062986684 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.500483786881489 @@ 3 2 -196.879531603105278 @@ 3 3 -196.554862687377891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3429 % Double Excitation Contribution (+/-): 0.2079 % / 0.4492 % ||T1||/||T2|| : 12.2961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.984598 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.018689 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.023418 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.018997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3582 % Double Excitation Contribution (+/-): 0.2008 % / 0.4410 % ||T1||/||T2|| : 12.4419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.980351 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.017542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5080 % Double Excitation Contribution (+/-): 0.1438 % / 0.3482 % ||T1||/||T2|| : 14.2216 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 | 5 | | 0.969818 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | 0.014452 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.020348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014029 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3844867688 37.6738014003 2 1.3964743546 38.0000002029 3 1.8179674321 49.4694102768 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.861076336924299 @@ 4 2 -196.849088751137714 @@ 4 3 -196.427595673630776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6659 % Double Excitation Contribution : 1.3341 % ||T1||/||T2|| : 8.5999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.695649 | | 7 6 | 1 1 | 10 | | 0.695659 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.009809 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.004795 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005228 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009011 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004684 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009011 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.005990 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005989 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.009809 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004684 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009011 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009011 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008514 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010266 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.010266 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.004795 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005228 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.005989 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.005989 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.010266 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.008514 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.010266 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006171 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.006171 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.006916 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.006171 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.006171 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.006916 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.006916 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.006916 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.004825 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.004826 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.005879 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.008241 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.010260 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.010585 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.004825 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.005253 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.013934 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005879 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.008241 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.010260 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.011566 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.018266 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004826 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.018266 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.011566 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.005879 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.013934 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.018267 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.018267 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.010585 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.005253 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.005878 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006310 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005590 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.005590 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005834 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.005834 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006310 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.005590 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.005834 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.005590 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.005834 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.005993 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.005993 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.005993 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.005993 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011889 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.013188 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.020340 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.010330 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014359 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.015623 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013189 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011577 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.007369 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014359 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011890 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.017020 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013746 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.010330 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014359 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.017020 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011577 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007369 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014359 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013746 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.015623 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.020340 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.007881 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008500 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.009815 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.007113 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008499 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.008418 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.010795 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009173 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.005938 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.015532 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010795 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010392 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.005937 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.015533 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.007113 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.008418 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.009814 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010392 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.010794 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009173 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.007880 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.010795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.004620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5637 % Double Excitation Contribution : 1.4363 % ||T1||/||T2|| : 8.2838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.697563 | | 7 6 | 1 1 | 10 | | 0.697556 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009862 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.004817 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005251 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008726 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009020 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.005982 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005651 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.009862 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009020 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008726 | | 7 6 5 5 | 1 1 2 2 | 15 15 | 337 | 0.006299 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008575 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010313 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.007418 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004817 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005251 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.005651 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.005982 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.007418 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.008575 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010313 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006196 | | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.008429 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.009344 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005990 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.006944 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.009345 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.005990 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006196 | | 5 5 7 6 | 1 3 1 1 | 18 19 | 432 | -0.005355 | | 5 5 7 6 | 2 3 1 1 | 19 19 | 433 | -0.008414 | | 5 5 7 6 | 1 4 1 1 | 18 20 | 455 | -0.008414 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.006944 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.008304 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.010327 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.010665 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.004847 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.005282 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.014526 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005906 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008304 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010327 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.011571 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.022724 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004847 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.018158 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.011571 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.014526 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.018160 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.022726 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.010665 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005282 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005906 | | 7 6 1 1 | 1 1 2 2 | 3 3 | 1033 | 0.005128 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006345 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005617 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005863 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006345 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005617 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.005863 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.006030 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.006030 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011704 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013470 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.020846 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.010576 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014568 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.014665 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013470 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011866 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.007535 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.017641 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011704 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.017875 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.014069 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.010576 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.017640 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.017876 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011866 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007535 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014567 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014069 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.014665 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.020846 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.008430 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008951 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.004852 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007343 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.007531 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008951 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.009059 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.011056 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009715 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.006097 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.016418 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.004852 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.012633 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011576 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.006096 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016418 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.007531 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.009059 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007342 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011577 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.011056 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009716 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.008430 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.012633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.004794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.4694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2759 % Double Excitation Contribution : 2.7241 % ||T1||/||T2|| : 5.9758 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 | 6 | | 0.694147 | | 3 2 | 1 1 | 4 | | 0.694182 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.041363 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.036797 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.035564 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.036799 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.041359 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.035561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197257 Printed all double excitations greater than 0.033009 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3432411699 36.5514515601 2 1.3852614441 37.6948813871 3 1.7921347544 48.7664673593 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.902321935882270 @@ 4 2 -196.860301661639596 @@ 4 3 -196.453428351309555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5836 % Double Excitation Contribution (+/-): 0.1280 % / 0.2884 % ||T1||/||T2|| : 15.4647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.692384 | | 7 6 | 1 1 | 10 | | 0.692387 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004836 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.002868 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003302 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.006814 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002585 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002898 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004459 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005680 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002839 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004234 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002734 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003003 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004836 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005680 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002839 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004234 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002898 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004459 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004445 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003504 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003641 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002780 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005047 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.002868 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003302 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006814 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002585 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003003 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002734 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002780 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005047 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004445 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003504 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003641 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003046 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003046 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003421 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003933 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003421 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005282 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005094 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004786 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005094 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004786 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005282 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003103 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004039 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003101 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.005043 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.005194 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003399 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002597 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006799 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006204 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002906 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003103 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004039 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003101 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.005043 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009372 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005357 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.009061 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006842 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.009372 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005357 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.006799 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006204 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006841 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.009061 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.005193 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003399 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002597 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002906 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003117 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002741 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.002869 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003117 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002741 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.002869 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.002953 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002832 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.002953 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005565 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006277 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.002602 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009776 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.009596 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.002969 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.004898 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005366 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007064 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006277 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003823 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005475 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | 0.002582 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003507 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006909 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005565 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.008656 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006778 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.002970 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.004898 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006909 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.008657 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.002602 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003823 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005475 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | 0.002582 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003507 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005366 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006778 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007064 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009775 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.009596 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003642 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003337 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003756 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.004126 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003096 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003756 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005124 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.004025 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003648 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.002787 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006800 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.004977 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003183 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004671 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.002787 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.006800 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003096 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005124 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004126 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004671 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.004026 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003648 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003642 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003337 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.004978 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199583 Printed all double excitations greater than 0.002581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5112 % Double Excitation Contribution (+/-): 0.1476 % / 0.3412 % ||T1||/||T2|| : 14.2675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.698727 | | 7 6 | 1 1 | 10 | | -0.698722 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004930 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.003098 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.003580 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.007831 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002902 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004349 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.006027 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002902 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004349 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.002807 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.002807 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | 0.004930 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.006027 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.002902 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004349 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | -0.002902 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | 0.004349 | | 7 6 5 5 | 1 1 2 2 | 15 15 | (-) 337 | 0.003148 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004576 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003586 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003708 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | 0.003708 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.003098 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003580 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.007831 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.002807 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002807 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.003708 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004576 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003586 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003708 | | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.004187 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.004662 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | 0.004253 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | -0.002991 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.004662 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.002991 | | 5 5 7 6 | 2 3 1 1 | 19 19 | (-) 433 | 0.004205 | | 5 5 7 6 | 1 4 1 1 | 18 20 | (-) 455 | 0.004205 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | 0.005698 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.005520 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | -0.006082 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005519 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.006082 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005698 | | 4 5 1 5 | 1 6 2 1 | 2 25 | (-) 843 | -0.002953 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003181 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.004140 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.003171 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005154 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.005317 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003477 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | -0.007284 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | 0.006579 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002953 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003181 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004140 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003171 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.005154 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.010047 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | -0.005525 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011453 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006899 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.010047 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005525 | | 6 5 7 5 | 2 5 1 1 | 13 24 | (-) 841 | 0.002953 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007283 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006579 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006899 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.011453 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.005317 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003477 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002953 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | 0.003172 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003172 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | 0.005711 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006628 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.010406 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.010224 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003191 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.005193 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005671 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006945 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006628 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.004097 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005819 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003703 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.008763 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005712 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.009462 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007174 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | 0.003190 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.005192 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.008763 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | -0.009462 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.004097 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005820 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.003704 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005671 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | 0.007174 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | -0.006945 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.010407 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010224 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004167 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.003968 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.004278 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | 0.003332 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003581 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.004278 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005849 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.004592 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004265 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.002986 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.007818 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.006282 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004095 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005581 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.002985 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.007818 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003581 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005849 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003332 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005582 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.004592 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.004265 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004167 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003968 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.006283 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.004095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.002797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0153 % Double Excitation Contribution (+/-): 0.3068 % / 0.6779 % ||T1||/||T2|| : 10.0277 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 | 6 | | 0.692361 | | 3 2 | 1 1 | 4 | | 0.692369 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 55 | 0.004123 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 58 | -0.005509 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004617 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.004989 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.004848 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.004225 | | 5 2 7 1 | 2 1 1 2 | 19 3 | (+) 65 | -0.003997 | | 5 2 7 1 | 3 1 1 2 | 20 3 | (-) 66 | 0.004105 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.019068 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 141 | 0.005509 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 210 | 0.004123 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 193 | -0.003982 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 215 | -0.005480 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 215 | -0.003982 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005810 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005810 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004617 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.004989 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.004848 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.004225 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.019068 | | 3 5 1 6 | 1 4 2 1 | 3 20 | (+) 440 | -0.003997 | | 3 5 1 6 | 1 5 2 1 | 3 21 | (-) 463 | 0.004105 | | 4 1 1 1 | 1 1 1 3 | 1 11 | (-) 660 | 0.005379 | | 3 1 2 1 | 1 5 1 2 | 4 10 | (-) 650 | 0.007339 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.006467 | | 3 1 2 1 | 1 5 1 3 | 4 15 | (+) 715 | -0.004144 | | 3 1 2 1 | 1 5 1 3 | 4 15 | (-) 715 | 0.004596 | | 3 1 2 1 | 2 5 1 3 | 5 15 | (-) 716 | 0.004268 | | 2 1 3 1 | 2 4 1 2 | 7 9 | (+) 640 | 0.004304 | | 2 1 3 1 | 1 5 1 2 | 6 10 | (-) 652 | 0.006489 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (-) 666 | -0.011129 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.014769 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (-) 668 | -0.008779 | | 8 1 5 1 | 1 5 2 3 | 9 15 | (-) 720 | 0.006489 | | 7 1 6 1 | 2 5 1 3 | 11 15 | (-) 722 | 0.007338 | | 6 1 7 1 | 1 4 1 2 | 12 9 | (+) 645 | -0.004144 | | 6 1 7 1 | 1 4 1 2 | 12 9 | (-) 645 | 0.004596 | | 6 1 7 1 | 2 4 1 2 | 13 9 | (-) 646 | 0.004268 | | 6 1 7 1 | 1 4 1 3 | 12 14 | (+) 710 | 0.004305 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (-) 738 | -0.011129 | | 2 2 3 2 | 1 1 1 1 | 6 16 | (-) 730 | 0.005379 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.014768 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (-) 736 | -0.008779 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.006467 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | 0.005738 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006315 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.011970 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.011969 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | 0.005738 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006315 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.006990 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005831 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.010520 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010468 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.005023 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.006257 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.008644 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005831 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.004771 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005932 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006036 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.006990 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.008579 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006531 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.005022 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006036 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.008580 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.004771 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005932 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.006257 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006531 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.008644 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.010520 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010469 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.009715 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.011872 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.009557 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.005676 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.014680 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.008962 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.009557 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.012543 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.018019 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.011589 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.019116 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.005676 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.015227 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.009150 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.010233 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.019116 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.008962 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.012542 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.014679 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.010233 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.018018 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.011589 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.009714 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.011872 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.015228 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.009150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.003969 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 35 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1433698820 31.1126771526 2 1.2406249751 33.7591228586 3 1.3553448527 36.8808095231 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.102193223780006 @@ 5 2 -197.004938130630421 @@ 5 3 -196.890218253084129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.1127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6095 % Double Excitation Contribution : 1.3905 % ||T1||/||T2|| : 8.4211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.700929 | | 3 7 | 1 1 | 35 | | 0.700929 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.025012 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.034164 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.034164 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | 0.025012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3628 % Double Excitation Contribution : 1.6372 % ||T1||/||T2|| : 7.7511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.691475 | | 3 7 | 1 1 | 35 | | 0.691475 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.036129 | | 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.029116 | | 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.029116 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.036129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6966 % Double Excitation Contribution : 2.3034 % ||T1||/||T2|| : 6.5126 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 | 13 | | 0.980801 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.058468 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.037892 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.037892 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.037645 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.042279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030354 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 35 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0539224653 28.6786891311 2 1.1050347586 30.0695253810 3 1.2989192444 35.3453906163 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.191640640444376 @@ 5 2 -197.140528347180236 @@ 5 3 -196.946643861383109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6091 % Double Excitation Contribution (+/-): 0.1339 % / 0.2571 % ||T1||/||T2|| : 15.9627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.693960 | | 3 7 | 1 1 | 35 | | 0.693960 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013397 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.013397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199609 Printed all double excitations greater than 0.012505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5397 % Double Excitation Contribution (+/-): 0.1480 % / 0.3123 % ||T1||/||T2|| : 14.7062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.702298 | | 3 7 | 1 1 | 35 | | -0.702298 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.014229 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199539 Printed all double excitations greater than 0.013568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2896 % Double Excitation Contribution (+/-): 0.2569 % / 0.4534 % ||T1||/||T2|| : 11.8226 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 | 13 | | 0.975893 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.017004 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.018455 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.018313 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.018455 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.018313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.016857 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1121281825 30.2625472636 2 1.3738685187 37.3848641154 3 1.4711098839 40.0309362670 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.133434923298012 @@ 6 2 -196.871694587090644 @@ 6 3 -196.774453221813843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2751 % Double Excitation Contribution : 1.7249 % ||T1||/||T2|| : 7.5482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.982389 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.030642 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.034103 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.040666 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.033167 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.029041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198268 Printed all double excitations greater than 0.026267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2749 % Double Excitation Contribution : 1.7251 % ||T1||/||T2|| : 7.5477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.963355 | | 5 2 | 1 1 | 7 | | 0.213133 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 1 3 1 1 | 19 9 | 307 | -0.026964 | | 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.027020 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.029786 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.032025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7265 % Double Excitation Contribution : 3.2735 % ||T1||/||T2|| : 5.4358 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 | 7 | | 0.949239 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.037611 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.052855 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.054788 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.044999 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.044557 | | 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.048219 | | 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | 0.041010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036186 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1028651567 30.0104875104 2 1.3133418105 35.7378486044 3 1.4402818810 39.1920636347 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.142697949068179 @@ 6 2 -196.932221295261712 @@ 6 3 -196.805281224751639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4842 % Double Excitation Contribution (+/-): 0.1501 % / 0.3657 % ||T1||/||T2|| : 13.8877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.988257 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 3 1 | 18 9 | (-) 306 | -0.015206 | | 6 1 1 1 | 1 2 2 3 | 3 12 | (+) 1084 | 0.015003 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.018948 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.014409 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.016646 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.014469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4574 % Double Excitation Contribution (+/-): 0.1756 % / 0.3670 % ||T1||/||T2|| : 13.5383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.927244 | | 5 2 | 1 1 | 7 | | 0.339527 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 2 1 1 3 | 2 5 | (-) 146 | -0.006577 | | 5 2 1 1 | 6 1 2 3 | 12 5 | (+) 156 | 0.003228 | | 5 2 1 1 | 1 1 3 3 | 13 5 | (-) 157 | -0.003127 | | 5 2 1 1 | 6 2 2 3 | 12 6 | (-) 192 | 0.004680 | | 1 2 5 1 | 3 1 1 3 | 25 5 | (-) 169 | 0.007404 | | 3 2 7 1 | 2 1 1 3 | 36 5 | (+) 180 | 0.004273 | | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.005929 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.003113 | | 6 1 2 2 | 1 3 1 1 | 19 9 | (-) 307 | -0.012074 | | 1 1 5 2 | 2 3 2 1 | 29 9 | (-) 317 | 0.012612 | | 1 1 5 2 | 3 3 2 1 | 30 9 | (+) 318 | -0.004947 | | 1 1 5 2 | 3 3 2 1 | 30 9 | (-) 318 | -0.005536 | | 1 4 5 3 | 4 1 1 1 | 26 12 | (-) 422 | 0.010030 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | 0.003610 | | 3 4 7 3 | 2 1 1 1 | 36 12 | (-) 432 | -0.004416 | | 5 6 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.003622 | | 3 6 7 5 | 2 1 1 1 | 36 13 | (+) 468 | 0.007170 | | 3 6 7 5 | 2 1 1 1 | 36 13 | (-) 468 | 0.008231 | | 5 5 1 6 | 2 3 1 1 | 2 19 | (-) 650 | -0.006095 | | 5 5 1 6 | 4 3 1 1 | 4 19 | (-) 652 | -0.007239 | | 5 5 1 6 | 5 3 1 1 | 5 19 | (-) 653 | 0.005327 | | 5 5 1 6 | 2 3 2 1 | 8 19 | (-) 656 | -0.005327 | | 5 5 1 6 | 1 3 3 1 | 13 19 | (-) 661 | 0.003281 | | 5 5 1 6 | 2 3 3 1 | 14 19 | (+) 662 | 0.009003 | | 5 5 1 6 | 2 3 3 1 | 14 19 | (-) 662 | 0.004008 | | 5 5 1 6 | 3 3 3 1 | 15 19 | (+) 663 | -0.005732 | | 5 5 1 6 | 3 3 3 1 | 15 19 | (-) 663 | -0.004148 | | 5 5 1 6 | 4 3 3 1 | 16 19 | (-) 664 | 0.005383 | | 5 5 1 6 | 3 6 1 1 | 3 22 | (+) 759 | -0.003973 | | 5 5 1 6 | 3 6 1 1 | 3 22 | (-) 759 | 0.003780 | | 5 5 1 6 | 2 6 2 1 | 8 22 | (+) 764 | 0.004199 | | 5 5 1 6 | 5 6 2 1 | 11 22 | (+) 767 | 0.008358 | | 5 5 1 6 | 5 6 2 1 | 11 22 | (-) 767 | 0.008605 | | 6 5 2 6 | 1 3 1 1 | 19 19 | (-) 667 | -0.005383 | | 7 5 3 6 | 2 5 1 1 | 22 21 | (-) 742 | 0.003565 | | 7 5 3 6 | 1 6 1 1 | 21 22 | (-) 777 | -0.007229 | | 7 5 3 6 | 2 6 1 1 | 22 22 | (-) 778 | 0.003523 | | 1 5 5 6 | 4 2 1 1 | 26 18 | (-) 638 | -0.003659 | | 1 5 5 6 | 5 2 1 1 | 27 18 | (+) 639 | -0.003768 | | 1 5 5 6 | 5 3 1 1 | 27 19 | (+) 675 | 0.003468 | | 1 5 5 6 | 1 5 1 1 | 23 21 | (+) 743 | 0.003653 | | 1 5 5 6 | 1 5 1 1 | 23 21 | (-) 743 | -0.004862 | | 1 5 5 6 | 2 5 1 1 | 24 21 | (-) 744 | -0.009090 | | 1 5 5 6 | 3 5 1 1 | 25 21 | (+) 745 | 0.003534 | | 1 5 5 6 | 3 5 1 1 | 25 21 | (-) 745 | -0.004024 | | 1 5 5 6 | 1 5 2 1 | 28 21 | (-) 748 | 0.004208 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.009281 | | 2 5 6 6 | 2 5 1 1 | 34 21 | (-) 754 | 0.008169 | | 2 5 6 6 | 2 6 1 1 | 34 22 | (+) 790 | -0.008818 | | 2 5 6 6 | 2 6 1 1 | 34 22 | (-) 790 | -0.009515 | | 3 5 7 6 | 1 5 1 1 | 35 21 | (-) 755 | -0.003466 | | 3 5 7 6 | 2 5 1 1 | 36 21 | (-) 756 | -0.003209 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.003831 | | 5 8 1 7 | 2 1 2 1 | 8 23 | (-) 800 | 0.003813 | | 7 8 3 7 | 1 1 1 1 | 21 23 | (+) 813 | 0.006490 | | 7 8 3 7 | 1 1 1 1 | 21 23 | (-) 813 | 0.006603 | | 1 8 5 7 | 4 1 2 1 | 31 23 | (-) 823 | -0.007542 | | 1 8 5 7 | 5 1 2 1 | 32 23 | (-) 824 | 0.004089 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | 0.004585 | | 6 1 1 1 | 1 2 2 3 | 3 12 | (+) 1084 | -0.003429 | | 6 1 1 1 | 2 2 2 3 | 4 12 | (+) 1085 | 0.011706 | | 6 1 1 1 | 1 3 1 3 | 1 13 | (+) 1105 | 0.006922 | | 5 1 2 1 | 6 1 1 3 | 12 11 | (+) 1070 | 0.003559 | | 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.009980 | | 5 1 2 1 | 5 3 1 3 | 11 13 | (+) 1115 | -0.003681 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.005814 | | 2 1 5 1 | 2 5 1 2 | 15 10 | (+) 1050 | -0.005171 | | 2 1 5 1 | 1 1 1 3 | 14 11 | (+) 1072 | 0.007260 | | 2 1 5 1 | 1 1 1 3 | 14 11 | (-) 1072 | -0.007200 | | 1 1 6 1 | 2 5 1 2 | 19 10 | (-) 1054 | 0.005654 | | 1 1 6 1 | 4 5 1 2 | 21 10 | (-) 1056 | 0.004923 | | 1 1 6 1 | 5 1 1 3 | 22 11 | (+) 1080 | -0.005667 | | 1 1 6 1 | 5 1 1 3 | 22 11 | (-) 1080 | 0.003010 | | 6 5 1 5 | 1 3 1 2 | 1 28 | (-) 1450 | -0.003033 | | 6 5 1 5 | 2 4 1 2 | 2 29 | (-) 1474 | 0.011451 | | 6 5 1 5 | 2 4 2 2 | 4 29 | (-) 1476 | 0.009802 | | 5 5 2 5 | 2 2 1 2 | 8 27 | (-) 1434 | 0.004880 | | 5 5 2 5 | 6 4 1 2 | 12 29 | (-) 1484 | 0.006851 | | 5 5 2 5 | 4 5 1 2 | 10 30 | (-) 1505 | -0.003138 | | 2 5 5 5 | 1 2 1 2 | 14 27 | (-) 1440 | 0.003029 | | 2 5 5 5 | 1 2 2 2 | 16 27 | (-) 1442 | 0.003140 | | 2 5 5 5 | 1 4 1 2 | 14 29 | (-) 1486 | -0.003612 | | 1 5 6 5 | 3 6 1 1 | 20 25 | (-) 1400 | 0.004065 | | 1 5 6 5 | 3 3 1 2 | 20 28 | (+) 1469 | -0.006865 | | 1 5 6 5 | 3 3 1 2 | 20 28 | (-) 1469 | 0.006498 | | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.014730 | | 1 5 6 5 | 3 4 1 2 | 20 29 | (+) 1492 | 0.010809 | | 1 5 6 5 | 3 4 1 2 | 20 29 | (-) 1492 | -0.012150 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.004117 | | 4 7 7 7 | 1 1 1 1 | 23 34 | (-) 1610 | 0.003138 | | 7 3 1 2 | 1 2 2 1 | 3 5 | (+) 1728 | 0.005129 | | 5 3 3 2 | 2 2 1 1 | 9 5 | (+) 1734 | -0.003679 | | 1 3 7 2 | 4 2 1 1 | 22 5 | (+) 1747 | 0.005180 | | 4 7 6 6 | 1 1 1 1 | 18 10 | (+) 1858 | 0.003815 | | 1 7 7 6 | 2 1 1 1 | 20 10 | (+) 1860 | 0.004009 | | 3 6 5 7 | 2 1 2 1 | 17 12 | (-) 1903 | 0.002956 | | 3 7 6 5 | 2 1 1 2 | 11 15 | (+) 2125 | -0.003468 | | 7 8 2 6 | 2 1 1 1 | 5 17 | (-) 2145 | 0.004492 | | 6 8 3 6 | 1 1 1 1 | 6 17 | (-) 2146 | 0.004754 | | 6 8 3 6 | 2 1 1 1 | 7 17 | (+) 2147 | 0.004355 | | 6 8 3 6 | 2 1 1 1 | 7 17 | (-) 2147 | -0.004805 | | 4 8 5 6 | 1 1 1 1 | 8 17 | (+) 2148 | 0.006463 | | 4 8 5 6 | 1 1 2 1 | 9 17 | (+) 2149 | -0.004290 | | 4 8 5 6 | 1 1 2 1 | 9 17 | (-) 2149 | 0.004937 | | 8 5 1 7 | 1 1 3 1 | 3 18 | (-) 2156 | 0.003963 | | 8 5 1 7 | 1 2 1 1 | 1 19 | (+) 2167 | 0.003971 | | 8 5 1 7 | 1 3 2 1 | 2 20 | (+) 2181 | 0.007355 | | 8 5 1 7 | 1 3 3 1 | 3 20 | (+) 2182 | -0.003617 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.008227 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.005787 | | 7 5 2 7 | 2 1 1 1 | 5 18 | (+) 2158 | -0.008791 | | 7 5 2 7 | 2 1 1 1 | 5 18 | (-) 2158 | 0.004919 | | 6 5 3 7 | 1 1 1 1 | 6 18 | (+) 2159 | 0.003487 | | 6 5 3 7 | 2 1 1 1 | 7 18 | (+) 2160 | -0.003973 | | 6 5 3 7 | 2 1 1 1 | 7 18 | (-) 2160 | 0.004534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.002947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9021 % Double Excitation Contribution (+/-): 0.3520 % / 0.7459 % ||T1||/||T2|| : 9.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | -0.328319 | | 5 2 | 1 1 | 7 | | 0.909314 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.027160 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.026791 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.024070 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.021496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.020956 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1121281825 30.2625472636 2 1.3738685187 37.3848641154 3 1.4711098839 40.0309362670 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.133434923298012 @@ 7 2 -196.871694587090644 @@ 7 3 -196.774453221813843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2751 % Double Excitation Contribution : 1.7249 % ||T1||/||T2|| : 7.5482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.982389 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.030642 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.034103 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.029041 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.033167 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.040666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198268 Printed all double excitations greater than 0.026267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2749 % Double Excitation Contribution : 1.7251 % ||T1||/||T2|| : 7.5477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.963355 | | 5 3 | 1 1 | 8 | | 0.213133 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 2 1 1 | 20 9 | 308 | -0.026964 | | 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.027020 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.029786 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.032025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7265 % Double Excitation Contribution : 3.2735 % ||T1||/||T2|| : 5.4358 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 | 8 | | 0.949239 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.037611 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.052855 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.054788 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.044999 | | 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | 0.041010 | | 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.048219 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.044557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036186 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1028651567 30.0104875104 2 1.3133418105 35.7378486044 3 1.4402818810 39.1920636347 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.142697949068179 @@ 7 2 -196.932221295261712 @@ 7 3 -196.805281224751639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4842 % Double Excitation Contribution (+/-): 0.1501 % / 0.3657 % ||T1||/||T2|| : 13.8877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.988257 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 1 2 1 1 | 19 9 | (-) 307 | -0.015206 | | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.014409 | | 3 1 5 1 | 2 3 1 3 | 15 13 | (+) 1418 | 0.015003 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.014469 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.016646 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.018948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4574 % Double Excitation Contribution (+/-): 0.1756 % / 0.3670 % ||T1||/||T2|| : 13.5383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.927244 | | 5 3 | 1 1 | 8 | | 0.339527 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 1 1 3 | 3 5 | (-) 147 | -0.006577 | | 5 3 1 1 | 1 1 3 3 | 13 5 | (+) 157 | 0.003228 | | 5 3 1 1 | 2 1 3 3 | 14 5 | (-) 158 | -0.003127 | | 5 3 1 1 | 1 2 1 3 | 1 6 | (+) 181 | 0.004273 | | 5 3 1 1 | 1 2 3 3 | 13 6 | (-) 193 | 0.004680 | | 1 3 5 1 | 4 1 1 3 | 26 5 | (-) 170 | 0.007404 | | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.005929 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.003113 | | 6 1 2 3 | 2 2 1 1 | 20 9 | (-) 308 | -0.012074 | | 1 1 5 3 | 3 2 2 1 | 30 9 | (-) 318 | 0.012612 | | 1 1 5 3 | 4 2 2 1 | 31 9 | (+) 319 | -0.004947 | | 1 1 5 3 | 4 2 2 1 | 31 9 | (-) 319 | -0.005536 | | 1 1 5 3 | 5 5 1 1 | 27 12 | (-) 423 | 0.008231 | | 5 7 1 5 | 1 1 1 1 | 1 13 | (-) 433 | -0.003622 | | 5 7 1 5 | 1 2 1 1 | 1 14 | (-) 469 | 0.010030 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | 0.003610 | | 5 7 1 5 | 5 2 2 1 | 11 14 | (-) 479 | -0.004416 | | 5 5 1 7 | 2 2 1 1 | 2 19 | (-) 650 | -0.006095 | | 5 5 1 7 | 3 2 1 1 | 3 19 | (-) 651 | -0.005327 | | 5 5 1 7 | 5 2 1 1 | 5 19 | (-) 653 | -0.007239 | | 5 5 1 7 | 6 2 1 1 | 6 19 | (-) 654 | -0.005327 | | 5 5 1 7 | 1 2 3 1 | 13 19 | (-) 661 | -0.005383 | | 5 5 1 7 | 2 2 3 1 | 14 19 | (-) 662 | 0.003281 | | 5 5 1 7 | 3 2 3 1 | 15 19 | (+) 663 | 0.009003 | | 5 5 1 7 | 3 2 3 1 | 15 19 | (-) 663 | 0.004008 | | 5 5 1 7 | 4 2 3 1 | 16 19 | (+) 664 | -0.005732 | | 5 5 1 7 | 4 2 3 1 | 16 19 | (-) 664 | -0.004148 | | 5 5 1 7 | 5 2 3 1 | 17 19 | (-) 665 | -0.005383 | | 5 5 1 7 | 1 5 1 1 | 1 22 | (+) 757 | -0.003973 | | 5 5 1 7 | 6 5 2 1 | 12 22 | (+) 768 | 0.006490 | | 5 5 1 7 | 6 5 2 1 | 12 22 | (-) 768 | 0.006603 | | 5 5 1 7 | 1 6 2 1 | 7 23 | (-) 799 | 0.003780 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.009281 | | 5 5 1 7 | 3 6 2 1 | 9 23 | (-) 801 | 0.008169 | | 5 5 1 7 | 4 6 2 1 | 10 23 | (-) 802 | -0.003466 | | 5 5 1 7 | 5 6 2 1 | 11 23 | (-) 803 | 0.003209 | | 5 5 1 7 | 6 6 3 1 | 18 23 | (+) 810 | 0.004199 | | 7 5 3 7 | 2 5 1 1 | 22 22 | (+) 778 | -0.007355 | | 7 5 3 7 | 2 5 1 1 | 22 22 | (-) 778 | -0.007542 | | 7 5 3 7 | 2 6 1 1 | 22 23 | (+) 814 | 0.008358 | | 7 5 3 7 | 2 6 1 1 | 22 23 | (-) 814 | 0.008605 | | 1 5 5 7 | 5 1 1 1 | 27 18 | (-) 639 | -0.003659 | | 1 5 5 7 | 1 1 2 1 | 28 18 | (+) 640 | -0.003768 | | 1 5 5 7 | 1 2 2 1 | 28 19 | (+) 676 | -0.003468 | | 1 5 5 7 | 3 4 1 1 | 25 21 | (+) 745 | -0.008818 | | 1 5 5 7 | 3 4 1 1 | 25 21 | (-) 745 | -0.009515 | | 1 5 5 7 | 1 5 1 1 | 23 22 | (+) 779 | 0.003617 | | 1 5 5 7 | 1 5 1 1 | 23 22 | (-) 779 | 0.004089 | | 1 5 5 7 | 5 5 2 1 | 32 22 | (-) 788 | 0.003565 | | 1 5 5 7 | 5 6 2 1 | 32 23 | (-) 824 | -0.007229 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.008227 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.003831 | | 2 5 6 7 | 1 5 1 1 | 33 22 | (-) 789 | 0.004208 | | 2 5 6 7 | 2 5 1 1 | 34 22 | (+) 790 | 0.003653 | | 2 5 6 7 | 2 5 1 1 | 34 22 | (-) 790 | -0.004862 | | 2 5 6 7 | 1 6 1 1 | 33 23 | (-) 825 | 0.003523 | | 3 5 7 7 | 1 4 1 1 | 35 21 | (+) 755 | 0.008791 | | 3 5 7 7 | 1 4 1 1 | 35 21 | (-) 755 | 0.003813 | | 3 5 7 7 | 2 4 1 1 | 36 21 | (+) 756 | -0.003487 | | 3 5 7 7 | 1 5 1 1 | 35 22 | (-) 791 | -0.009090 | | 3 5 7 7 | 2 5 1 1 | 36 22 | (+) 792 | -0.003534 | | 3 5 7 7 | 2 5 1 1 | 36 22 | (-) 792 | 0.004024 | | 5 3 2 2 | 5 2 1 1 | 11 5 | (+) 931 | 0.005180 | | 1 3 6 2 | 4 1 1 1 | 21 4 | (+) 918 | -0.003679 | | 2 7 5 6 | 1 2 2 1 | 16 11 | (+) 1074 | -0.010809 | | 6 6 1 7 | 2 1 3 1 | 6 12 | (-) 1087 | -0.002956 | | 2 6 5 7 | 1 2 1 1 | 14 13 | (+) 1118 | 0.004009 | | 2 6 5 7 | 1 2 2 1 | 16 13 | (+) 1120 | 0.003815 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.005814 | | 7 1 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.005171 | | 7 1 1 1 | 1 3 1 3 | 1 13 | (+) 1404 | 0.007260 | | 7 1 1 1 | 1 3 1 3 | 1 13 | (-) 1404 | -0.007200 | | 7 1 1 1 | 1 3 2 3 | 3 13 | (+) 1406 | 0.003559 | | 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.009980 | | 5 1 3 1 | 1 2 1 3 | 8 12 | (+) 1388 | -0.005129 | | 5 1 3 1 | 1 2 1 3 | 8 12 | (-) 1388 | 0.004923 | | 5 1 3 1 | 3 2 1 3 | 10 12 | (-) 1390 | 0.005654 | | 5 1 3 1 | 4 3 1 3 | 11 13 | (+) 1414 | -0.005667 | | 5 1 3 1 | 4 3 1 3 | 11 13 | (-) 1414 | 0.003010 | | 3 1 5 1 | 2 3 1 3 | 15 13 | (+) 1418 | -0.003429 | | 3 1 5 1 | 1 3 2 3 | 16 13 | (+) 1419 | 0.011706 | | 3 1 5 1 | 2 4 1 3 | 15 14 | (+) 1441 | 0.006922 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | 0.004585 | | 1 1 7 1 | 5 4 1 3 | 23 14 | (+) 1449 | -0.003681 | | 7 5 1 5 | 1 4 2 2 | 3 29 | (-) 1774 | 0.003140 | | 7 5 1 5 | 1 4 3 2 | 5 29 | (-) 1776 | 0.003029 | | 7 5 1 5 | 1 6 1 2 | 1 31 | (-) 1818 | 0.006851 | | 7 5 1 5 | 1 6 2 2 | 3 31 | (-) 1820 | -0.003612 | | 8 5 2 5 | 1 6 1 2 | 7 31 | (-) 1824 | -0.012150 | | 5 5 3 5 | 2 2 1 2 | 9 27 | (-) 1734 | 0.003138 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.004117 | | 5 5 3 5 | 6 4 1 2 | 13 29 | (-) 1784 | -0.003033 | | 5 5 3 5 | 2 5 1 2 | 9 30 | (+) 1803 | -0.006865 | | 5 5 3 5 | 2 5 1 2 | 9 30 | (-) 1803 | 0.006498 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.014730 | | 3 5 5 5 | 1 5 1 2 | 14 30 | (-) 1808 | 0.009802 | | 3 5 5 5 | 1 5 2 2 | 16 30 | (-) 1810 | 0.011451 | | 1 5 7 5 | 2 6 1 1 | 20 25 | (-) 1699 | 0.004065 | | 1 5 7 5 | 2 3 1 2 | 20 28 | (-) 1768 | 0.004880 | | 1 5 7 5 | 4 6 1 2 | 22 31 | (-) 1839 | 0.003138 | | 6 1 3 2 | 1 4 1 1 | 6 10 | (+) 2055 | -0.007170 | | 3 6 6 5 | 1 1 1 2 | 10 15 | (+) 2124 | -0.003468 | | 8 5 1 6 | 1 5 1 1 | 1 21 | (+) 2193 | 0.006463 | | 8 5 1 6 | 1 5 2 1 | 2 21 | (+) 2194 | 0.004290 | | 8 5 1 6 | 1 5 2 1 | 2 21 | (-) 2194 | -0.004937 | | 8 5 1 6 | 1 6 3 1 | 3 22 | (-) 2208 | 0.003963 | | 7 5 2 6 | 2 5 1 1 | 5 21 | (-) 2197 | 0.004754 | | 4 5 5 6 | 1 2 2 1 | 9 18 | (+) 2162 | 0.003973 | | 4 5 5 6 | 1 6 1 1 | 8 22 | (+) 2213 | 0.003971 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.005787 | | 3 5 6 6 | 2 5 1 1 | 11 21 | (-) 2203 | 0.004919 | | 2 5 7 6 | 1 4 1 1 | 12 20 | (-) 2191 | 0.004492 | | 2 5 7 6 | 2 4 1 1 | 13 20 | (+) 2192 | 0.004355 | | 2 5 7 6 | 2 4 1 1 | 13 20 | (-) 2192 | -0.004805 | | 2 5 7 6 | 2 5 1 1 | 13 21 | (-) 2205 | -0.004534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.002947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9021 % Double Excitation Contribution (+/-): 0.3520 % / 0.7459 % ||T1||/||T2|| : 9.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | -0.328319 | | 5 3 | 1 1 | 8 | | 0.909314 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.027160 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.026791 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.024070 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.021496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.020956 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1412917503 31.0561283123 2 1.1433699071 31.1126778360 3 2.0693186295 56.3090242800 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.104271355482808 @@ 8 2 -197.102193198662746 @@ 8 3 -196.176244476260649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6414 % Double Excitation Contribution : 1.3586 % ||T1||/||T2|| : 8.5207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.700666 | | 3 6 | 1 1 | 10 | | -0.700648 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.010895 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.010896 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.007177 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007177 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.012256 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012257 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008661 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.008662 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007765 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007765 | | 5 3 1 2 | 6 1 1 1 | 6 4 | 114 | -0.004821 | | 5 3 1 2 | 2 1 2 1 | 8 4 | 116 | 0.004821 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.005124 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.005124 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.021520 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021521 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.015240 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015240 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.016515 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013642 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.008551 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.009614 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013642 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016516 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.009614 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.008552 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013843 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013844 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.007989 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.007990 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.014800 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.012419 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.009360 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.010485 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.005307 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.016361 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.017820 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.005968 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.008412 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.005307 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.011892 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.017820 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.016362 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.005968 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.011892 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.008412 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.012418 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014801 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010485 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.009361 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.009870 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.008965 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.004745 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.008965 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.009939 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.007753 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.009939 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.006352 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006371 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.006235 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.005902 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.005533 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.005902 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.005533 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.006992 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.006364 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.006992 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.007566 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.004948 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.005152 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.007566 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.005359 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.005359 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.009870 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | 0.004745 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.008965 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.008965 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.007753 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.009939 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.009939 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.006352 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.005902 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.005533 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006371 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006235 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.005902 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.005533 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.006364 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.006992 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.006992 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.004949 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.005152 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.005358 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.007566 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.007566 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.005359 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.011360 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.007339 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.005307 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.005872 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005305 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.012831 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.005968 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.011360 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.014290 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.018710 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.005307 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.015230 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.014290 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.012832 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.015231 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.018711 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.007339 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.005872 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005305 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.005968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.004662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.1127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6095 % Double Excitation Contribution : 1.3905 % ||T1||/||T2|| : 8.4211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.700917 | | 3 6 | 1 1 | 10 | | 0.700940 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.010971 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.010970 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.007290 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007290 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012347 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012346 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008789 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.008789 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007818 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007817 | | 5 3 1 2 | 6 1 1 1 | 6 4 | 114 | 0.004898 | | 5 3 1 2 | 2 1 2 1 | 8 4 | 116 | 0.004898 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.005162 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.005162 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.021672 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021671 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.015465 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015465 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016742 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013719 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.008508 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.009783 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013719 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016742 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.009783 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.008508 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013928 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013928 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.008127 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.008127 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014895 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.012598 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.009507 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011046 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.017463 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.020632 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.008834 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.007795 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.020633 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.017463 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.007795 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.008834 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.012598 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014894 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011047 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.009506 | | 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.004998 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.009880 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.008828 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.004746 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.008963 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.007824 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.007766 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.009946 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.006357 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.006380 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.006236 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.005909 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.005535 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.004773 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.006984 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.006334 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.006828 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.007566 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.006403 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.005526 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.007281 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.007780 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.005105 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.005365 | | 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.004998 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.009880 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.004746 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.008963 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.008828 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.007766 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.009947 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.007825 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.006357 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.004773 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006380 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006235 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.005909 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.005535 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.006334 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.006828 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.006984 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.006404 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.007281 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.005526 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007780 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.005366 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.005105 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.007566 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.011380 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.007350 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.005311 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.005884 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.005312 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.015975 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.005972 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.011379 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.014258 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.018977 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.005311 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.014420 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.014257 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015974 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.014420 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.018976 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.007349 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.005884 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005312 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.005972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.004717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 56.3090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2593 % Double Excitation Contribution : 2.7407 % ||T1||/||T2|| : 5.9571 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 | 6 | | 0.696317 | | 7 2 | 1 1 | 4 | | -0.696341 | +-----------------------------------------------------------------------------+ | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.036017 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.036017 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.038137 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.038138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197240 Printed all double excitations greater than 0.033110 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1050347460 30.0695250399 2 1.1427044646 31.0945702235 3 2.0434803571 55.6059291218 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.140528359714693 @@ 8 2 -197.102858641200243 @@ 8 3 -196.202082748685740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5397 % Double Excitation Contribution (+/-): 0.1480 % / 0.3123 % ||T1||/||T2|| : 14.7062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.702298 | | 3 6 | 1 1 | 10 | | 0.702297 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005322 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.005322 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003001 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003395 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.003001 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.003395 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005984 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005984 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003653 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004121 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003653 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004121 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003804 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003804 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010487 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.010488 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007242 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007226 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.007242 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007226 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008080 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006563 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004477 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003998 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004690 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.005451 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006562 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008080 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004690 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003998 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006774 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006774 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003993 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.003747 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003993 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.003747 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007202 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005820 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006038 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004216 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004484 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005026 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006625 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.008206 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006026 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.005446 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.008206 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006624 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.005446 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.011172 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.006026 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005820 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006038 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005639 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007202 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005026 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004216 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003320 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.002894 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004271 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010669 | | 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | -0.002810 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004909 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004466 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006184 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002890 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004370 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003041 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004939 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.004910 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004831 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.003300 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003890 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003167 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003109 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.002925 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.002754 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003389 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003159 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003500 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.002912 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005087 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.003771 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003320 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.002894 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004271 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010669 | | 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | -0.002810 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004909 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006184 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002890 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004370 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004466 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.004910 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004831 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003300 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003890 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003041 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004939 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003167 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.002925 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.002754 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003109 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003159 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003500 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003389 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.002912 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.003771 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005451 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004477 | | 8 5 1 5 | 1 1 1 2 | 1 26 | (+) 1852 | -0.002783 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005625 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003634 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.002907 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.006383 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005639 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.002973 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004484 | | 6 5 3 5 | 1 6 1 2 | 6 31 | (+) 1922 | -0.002783 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005625 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005534 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.009619 | | 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.002939 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011172 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.007370 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005534 | | 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.002939 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.006383 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.007370 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.009619 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.003634 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.002907 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.002973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199539 Printed all double excitations greater than 0.002714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4938 % Double Excitation Contribution (+/-): 0.1650 % / 0.3413 % ||T1||/||T2|| : 14.0191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.703685 | | 3 6 | 1 1 | 10 | | 0.703686 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005473 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.005473 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003104 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003607 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.003104 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.003607 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006157 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006157 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003779 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004352 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003779 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004352 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003900 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003900 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010812 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.010812 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007674 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007659 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007674 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007659 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008375 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006775 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004562 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.004177 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004953 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.005739 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006775 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008375 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004953 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | -0.004177 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006955 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.006955 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004220 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.004016 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004220 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.004016 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007397 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.006220 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.006277 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004484 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.005191 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005489 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007359 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.009814 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.002998 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006517 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.003690 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.009815 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.007359 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.002998 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.003691 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011882 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.006516 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.006220 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006277 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005813 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007397 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005489 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.004484 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003427 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.002972 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004399 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010995 | | 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | -0.002879 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.004959 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004426 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.006359 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | -0.002924 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004426 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.003927 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.005000 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004896 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003349 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003927 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003189 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003135 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003425 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003180 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003425 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.003988 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003210 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.004159 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.004974 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003659 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005178 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003900 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.003427 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.002972 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.004399 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.010995 | | 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | 0.002879 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004959 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006359 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002924 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004426 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004426 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.005000 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004896 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003349 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003927 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.003927 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003189 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003135 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003180 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003425 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003425 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.003213 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.003660 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.003900 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005739 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.004561 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005707 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003687 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.002949 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008041 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005813 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.002998 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.005191 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005706 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005585 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.009939 | | 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | 0.002924 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011881 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.007113 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005585 | | 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.002924 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.008040 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007114 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.009940 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.003687 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.002949 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.002998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.002846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0147 % Double Excitation Contribution (+/-): 0.3045 % / 0.6808 % ||T1||/||T2|| : 10.0246 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 | 6 | | 0.701250 | | 7 2 | 1 1 | 4 | | 0.701228 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005076 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.005076 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.008587 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.008588 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005917 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005916 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.004479 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.009114 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.004479 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.009115 | | 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | 0.005436 | | 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.005436 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.004931 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.004932 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010869 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.010870 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.018206 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.018250 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.018206 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.018249 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.007119 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.007594 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.012815 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.010557 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.012816 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007593 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.007119 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.010557 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.012815 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.005910 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.005910 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.009275 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.011434 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.009275 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.011434 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006429 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005511 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.007087 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.011125 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.008845 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.009650 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008157 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.006865 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.007820 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.016218 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.019151 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.007822 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008155 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.019150 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.015392 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.016221 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005511 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.007087 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.006088 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006429 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.009650 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.011126 | | 5 3 2 1 | 1 1 1 2 | 7 3 | (-) 521 | -0.005450 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (-) 524 | -0.004321 | | 2 3 5 1 | 2 1 2 2 | 17 3 | (-) 531 | -0.003977 | | 1 3 6 1 | 1 1 1 2 | 18 3 | (-) 532 | 0.004829 | | 1 3 6 1 | 2 1 1 2 | 19 3 | (-) 533 | -0.004442 | | 1 3 6 1 | 4 1 1 2 | 21 3 | (-) 535 | -0.004078 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004485 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010892 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005799 | | 5 2 3 1 | 2 1 1 2 | 9 3 | (-) 1052 | 0.004321 | | 5 2 3 1 | 5 1 1 2 | 12 3 | (-) 1055 | -0.005450 | | 3 2 5 1 | 2 1 2 2 | 17 3 | (-) 1060 | 0.004828 | | 4 2 6 1 | 1 1 1 2 | 18 3 | (-) 1061 | -0.004441 | | 1 2 7 1 | 2 1 1 2 | 20 3 | (-) 1063 | 0.004078 | | 1 2 7 1 | 5 1 1 2 | 23 3 | (-) 1066 | -0.003977 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004485 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010892 | | 5 1 3 2 | 2 4 1 1 | 9 10 | (+) 1213 | 0.004456 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005798 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1657 | 0.007094 | | 7 1 2 1 | 1 5 1 2 | 4 10 | (-) 1647 | 0.008704 | | 7 1 2 1 | 1 5 1 3 | 4 15 | (+) 1712 | -0.004583 | | 7 1 2 1 | 1 5 1 3 | 4 15 | (-) 1712 | 0.006648 | | 6 1 3 1 | 2 4 1 2 | 7 9 | (+) 1637 | 0.004023 | | 6 1 3 1 | 1 5 1 2 | 6 10 | (-) 1649 | 0.007230 | | 6 1 3 1 | 2 1 1 3 | 7 11 | (-) 1663 | -0.010686 | | 4 1 5 1 | 1 1 2 3 | 9 11 | (-) 1665 | -0.008287 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.012817 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (-) 1717 | 0.007230 | | 3 1 6 1 | 2 5 1 3 | 11 15 | (-) 1719 | 0.008705 | | 2 1 7 1 | 1 4 1 2 | 12 9 | (+) 1642 | -0.004583 | | 2 1 7 1 | 1 4 1 2 | 12 9 | (-) 1642 | 0.006647 | | 2 1 7 1 | 1 4 1 3 | 12 14 | (+) 1707 | 0.004023 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (-) 1735 | -0.010687 | | 6 2 3 2 | 1 1 1 1 | 6 16 | (-) 1727 | 0.007095 | | 2 2 7 2 | 1 1 1 1 | 12 16 | (-) 1733 | -0.008287 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.006866 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.006088 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.008844 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.015386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.003970 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -198.2455631057561902 Iter. 1: Coupled cluster CCSD energy : -198.2498403833419616 Iter. 2: Coupled cluster CCSD energy : -198.2530335386308877 Iter. 3: Coupled cluster CCSD energy : -198.2530629838050231 Iter. 4: Coupled cluster CCSD energy : -198.2530887896893717 Iter. 5: Coupled cluster CCSD energy : -198.2530910754479976 Iter. 6: Coupled cluster CCSD energy : -198.2530906083773914 Iter. 7: Coupled cluster CCSD energy : -198.2530905950214049 Iter. 8: Coupled cluster CCSD energy : -198.2530905898300944 CCSD energy converged to within 0.10D-07 is -198.253090589830 Final 2-norm of the CC vector function: 4.12851789D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.8968957986 Total RSTAR energy: -198.2455631058 Total CCSD energy: -198.2530905898 +--------------------------------------------+ ! 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: 2617 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 1.3933908736 37.9160944173 2 1.5070860336 41.0098970969 3 1.6195776569 44.0709498803 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.859699716189709 @@ 1 2 -196.746004556263102 @@ 1 3 -196.633512932911003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3591 % Double Excitation Contribution : 1.6409 % ||T1||/||T2|| : 7.7423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.695981 | | 7 7 | 1 1 | 34 | | -0.695981 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.027510 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.027510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2983 % Double Excitation Contribution : 3.7017 % ||T1||/||T2|| : 5.1004 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 | 11 | | 0.273473 | | 5 5 | 1 2 | 26 | | 0.549725 | | 6 6 | 1 1 | 32 | | 0.528025 | | 7 7 | 1 1 | 34 | | 0.528025 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.059757 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.046428 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.059757 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.046428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196263 Printed all double excitations greater than 0.038480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.0709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8585 % Double Excitation Contribution : 5.1415 % ||T1||/||T2|| : 4.2953 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 | 16 | | -0.246708 | | 3 3 | 1 1 | 18 | | -0.246708 | | 5 5 | 1 2 | 26 | | 0.750063 | | 6 6 | 1 1 | 32 | | -0.354458 | | 7 7 | 1 1 | 34 | | -0.354458 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.082064 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.082064 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.056644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194791 Printed all double excitations greater than 0.045350 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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 1.2703874104 34.5689999189 2 1.3408775804 36.4871350184 3 1.5189073871 41.3315724888 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.982703179466682 @@ 1 2 -196.912213009444883 @@ 1 3 -196.734183202762921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6699 % Double Excitation Contribution (+/-): 0.1335 % / 0.1966 % ||T1||/||T2|| : 17.3759 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 | 26 | | -0.218429 | | 6 6 | 1 1 | 32 | | 0.655456 | | 7 7 | 1 1 | 34 | | 0.655456 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.199670 Printed all double excitations greater than 0.011491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5421 % Double Excitation Contribution (+/-): 0.1097 % / 0.3482 % ||T1||/||T2|| : 14.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.690948 | | 7 7 | 1 1 | 34 | | 0.690948 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199542 Printed all double excitations greater than 0.013534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1156 % Double Excitation Contribution (+/-): 0.1818 % / 0.7026 % ||T1||/||T2|| : 10.5862 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 | 11 | | 0.425997 | | 5 5 | 1 2 | 26 | | 0.854463 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.023783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018809 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.7962687699 21.6675754334 2 1.4170866330 38.5608888287 3 1.7192046664 46.7819387130 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.456821819884965 @@ 2 2 -196.836003956853091 @@ 2 3 -196.533885923427505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6671 % Double Excitation Contribution : 2.3329 % ||T1||/||T2|| : 6.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.982543 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.030980 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.054294 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.047092 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.038529 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.031033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3795 % Double Excitation Contribution : 2.6205 % ||T1||/||T2|| : 6.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.973997 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.055831 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.039357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197362 Printed all double excitations greater than 0.032376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.7819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8380 % Double Excitation Contribution : 2.1620 % ||T1||/||T2|| : 6.7270 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 | 5 | | 0.975193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.033383 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.037844 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.053095 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031035 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.030556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197826 Printed all double excitations greater than 0.029408 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.7461614005 20.3040845508 2 1.3601790889 37.0123557829 3 1.6849333652 45.8493691680 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.506929189361159 @@ 2 2 -196.892911500913812 @@ 2 3 -196.568157224652680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3181 % Double Excitation Contribution (+/-): 0.1724 % / 0.5096 % ||T1||/||T2|| : 12.0681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.983872 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.026192 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.017175 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.018538 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.017595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1824 % Double Excitation Contribution (+/-): 0.1854 % / 0.6322 % ||T1||/||T2|| : 11.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.978909 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.021989 | | 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.019296 | | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.020784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4019 % Double Excitation Contribution (+/-): 0.1273 % / 0.4708 % ||T1||/||T2|| : 12.8920 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 | 5 | | 0.966832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.016827 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.022682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015467 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.7962687699 21.6675754334 2 1.4170866330 38.5608888287 3 1.7192046664 46.7819387130 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.456821819884993 @@ 3 2 -196.836003956853091 @@ 3 3 -196.533885923427476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6671 % Double Excitation Contribution : 2.3329 % ||T1||/||T2|| : 6.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.982543 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.038529 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.047092 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.030980 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.054294 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.031033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3795 % Double Excitation Contribution : 2.6205 % ||T1||/||T2|| : 6.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.973997 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.039357 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.055831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197362 Printed all double excitations greater than 0.032376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.7819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8380 % Double Excitation Contribution : 2.1620 % ||T1||/||T2|| : 6.7270 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 | 5 | | 0.975193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.033383 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.037844 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.053095 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.030556 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.031035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197826 Printed all double excitations greater than 0.029408 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.7461614005 20.3040845508 2 1.3601790889 37.0123557829 3 1.6849333652 45.8493691680 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.506929189361159 @@ 3 2 -196.892911500913812 @@ 3 3 -196.568157224652651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3181 % Double Excitation Contribution (+/-): 0.1724 % / 0.5096 % ||T1||/||T2|| : 12.0681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.983872 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.018538 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.026192 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.017175 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.017595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1824 % Double Excitation Contribution (+/-): 0.1854 % / 0.6322 % ||T1||/||T2|| : 11.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.978909 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.021989 | | 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.019296 | | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.020784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4019 % Double Excitation Contribution (+/-): 0.1273 % / 0.4708 % ||T1||/||T2|| : 12.8920 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 | 5 | | 0.966832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.016827 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.022682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015467 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 1.3822681650 37.6134301195 2 1.3933902298 37.9160768979 3 1.8102130745 49.2584034710 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.870822424811223 @@ 4 2 -196.859700360014870 @@ 4 3 -196.442877515372231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3759 % Double Excitation Contribution : 1.6241 % ||T1||/||T2|| : 7.7829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.693590 | | 7 6 | 1 1 | 10 | | 0.693591 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011026 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005349 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005555 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005618 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009840 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005129 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009840 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005403 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005403 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006718 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006718 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011026 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005129 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009840 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009840 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.012230 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011618 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011618 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.005349 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005555 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005618 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005403 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005403 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006718 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006718 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011618 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.012230 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011618 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007278 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007278 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007871 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007278 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007278 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007871 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007871 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007871 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006156 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006156 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006667 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005163 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005163 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006667 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007637 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.009018 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.012378 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.005163 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.014039 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006156 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006179 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.017058 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007637 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.009018 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.012378 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012857 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023754 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.005163 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006156 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023754 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.012857 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007637 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.017058 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023754 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023754 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.014039 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006179 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007637 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.005222 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.005222 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007591 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006724 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006724 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006680 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.007124 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007124 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007591 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005208 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006724 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007124 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006680 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.006724 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.007124 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005208 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.007839 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.007839 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.007839 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.007839 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011053 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012882 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.019501 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.010175 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013863 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.015887 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012882 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011710 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.007431 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013863 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011053 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.018969 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013323 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.010175 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013863 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.018969 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011710 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007431 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013863 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013323 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.015887 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.019501 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.005516 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008795 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.006744 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.006601 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008795 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.007140 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.008377 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.009728 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.015376 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.007140 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010346 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.009728 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.015376 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.006601 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.006744 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010347 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.007140 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.008377 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.005516 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.007140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.005098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0984 % Double Excitation Contribution : 1.9016 % ||T1||/||T2|| : 7.1825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.695062 | | 7 6 | 1 1 | 10 | | 0.695060 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.030636 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.030636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.2584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7172 % Double Excitation Contribution : 7.2828 % ||T1||/||T2|| : 3.5680 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 | 6 | | 0.677507 | | 3 2 | 1 1 | 4 | | 0.677590 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.158673 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.070364 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.055302 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.070354 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.055292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.192579 Printed all double excitations greater than 0.053973 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 1.3408767659 36.4871128544 2 1.3813451770 37.5883143382 3 1.7884637668 48.6665747047 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.912213823958098 @@ 4 2 -196.871745412818370 @@ 4 3 -196.464626823002249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5421 % Double Excitation Contribution (+/-): 0.1097 % / 0.3483 % ||T1||/||T2|| : 14.7433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.690948 | | 7 6 | 1 1 | 10 | | 0.690948 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005338 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.002739 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002835 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003047 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003234 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.006329 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002778 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002782 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004924 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004958 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002731 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004495 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002710 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002904 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003395 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005338 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004958 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002731 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004495 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002782 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004924 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005703 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004480 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003913 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005746 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.002739 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002835 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003047 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003234 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006329 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002778 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002710 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003395 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002904 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005746 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005703 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004480 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003913 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003581 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003581 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003895 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003914 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003895 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004708 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004409 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.003174 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004409 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003174 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004708 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003038 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004618 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002976 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006389 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007174 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003059 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003316 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003210 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008486 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005901 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003796 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003038 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004618 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.002976 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006389 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008112 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005779 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.011885 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003059 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007361 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008112 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005779 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.008486 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005901 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007361 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.011885 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007174 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003316 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003210 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003796 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.002767 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003701 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003322 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003566 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.002767 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003701 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003322 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003566 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003844 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003266 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003844 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005181 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006369 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.002999 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009015 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.009431 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.004928 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004352 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006914 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006369 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003366 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005548 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003626 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006851 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005181 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.009913 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006690 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.004928 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006851 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.009913 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.002999 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003366 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005548 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003626 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004352 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006690 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006914 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009015 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.009431 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.002950 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003937 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.002753 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003937 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004487 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003236 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.004802 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006491 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.003751 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003179 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004694 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.004802 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.006491 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.002753 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004487 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004694 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003236 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.002950 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003751 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199542 Printed all double excitations greater than 0.002707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4122 % Double Excitation Contribution (+/-): 0.1265 % / 0.4613 % ||T1||/||T2|| : 13.0043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.697166 | | 7 6 | 1 1 | 10 | | -0.697166 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.015422 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.015422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.015334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8314 % Double Excitation Contribution (+/-): 0.2594 % / 0.9092 % ||T1||/||T2|| : 9.1965 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 | 6 | | 0.690444 | | 3 2 | 1 1 | 4 | | 0.690443 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.029161 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.029161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021620 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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 1.1413985095 31.0590333777 2 1.2399822508 33.7416334409 3 1.3568359299 36.9213837970 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.111692080364975 @@ 5 2 -197.013108338999416 @@ 5 3 -196.896254659979405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2763 % Double Excitation Contribution : 1.7237 % ||T1||/||T2|| : 7.5508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.699536 | | 3 7 | 1 1 | 35 | | 0.699536 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.040651 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.040651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0561 % Double Excitation Contribution : 1.9439 % ||T1||/||T2|| : 7.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.690214 | | 3 7 | 1 1 | 35 | | 0.690214 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.040985 | | 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.027971 | | 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.027971 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.040985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3772 % Double Excitation Contribution : 2.6228 % ||T1||/||T2|| : 6.0932 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 | 13 | | 0.978326 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.065157 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.035377 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.035377 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.039041 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.051047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032390 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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 1.0513205252 28.6078867383 2 1.1031473300 30.0181658363 3 1.2989783016 35.3469976440 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.201770064657296 @@ 5 2 -197.149943259850971 @@ 5 3 -196.954112288274331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5755 % Double Excitation Contribution (+/-): 0.1251 % / 0.2994 % ||T1||/||T2|| : 15.3165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.693751 | | 3 7 | 1 1 | 35 | | 0.693751 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015086 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199575 Printed all double excitations greater than 0.013030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4939 % Double Excitation Contribution (+/-): 0.1274 % / 0.3787 % ||T1||/||T2|| : 14.0213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.701870 | | 3 7 | 1 1 | 35 | | -0.701870 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015928 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2572 % Double Excitation Contribution (+/-): 0.2183 % / 0.5245 % ||T1||/||T2|| : 11.5600 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 | 13 | | 0.974948 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.019660 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.017901 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.017901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017237 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 1.1062162515 30.1016754396 2 1.3701407973 37.2834276569 3 1.4695893745 39.9895611004 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.146874338303320 @@ 6 2 -196.882949792535470 @@ 6 3 -196.783501215328357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5699 % Double Excitation Contribution : 2.4301 % ||T1||/||T2|| : 6.3364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.978191 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.039479 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.032180 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.053391 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.037228 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.033886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.2834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7275 % Double Excitation Contribution : 2.2725 % ||T1||/||T2|| : 6.5578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.957149 | | 5 2 | 1 1 | 7 | | 0.229061 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.033908 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.035556 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.041380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197714 Printed all double excitations greater than 0.030150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6346 % Double Excitation Contribution : 4.3654 % ||T1||/||T2|| : 4.6805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | -0.207699 | | 5 2 | 1 1 | 7 | | 0.938172 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.058554 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.088899 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.055864 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.055456 | | 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.053966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195586 Printed all double excitations greater than 0.041787 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 1.0982027410 29.8836167267 2 1.3094963597 35.6332085655 3 1.4395572163 39.1723445046 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.154887848797955 @@ 6 2 -196.943594230125910 @@ 6 3 -196.813533373542128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3774 % Double Excitation Contribution (+/-): 0.1326 % / 0.4900 % ||T1||/||T2|| : 12.6340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.987263 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.022875 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.019201 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3204 % Double Excitation Contribution (+/-): 0.1752 % / 0.5044 % ||T1||/||T2|| : 12.0888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.923457 | | 5 2 | 1 1 | 7 | | 0.348449 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.017835 | | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.018674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7289 % Double Excitation Contribution (+/-): 0.2892 % / 0.9819 % ||T1||/||T2|| : 8.8132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | -0.341482 | | 5 2 | 1 1 | 7 | | 0.901221 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.026060 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031604 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.038424 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027755 | | 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.023161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022548 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 1.1062162515 30.1016754396 2 1.3701407973 37.2834276569 3 1.4695893745 39.9895611004 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.146874338303348 @@ 7 2 -196.882949792535499 @@ 7 3 -196.783501215328357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5699 % Double Excitation Contribution : 2.4301 % ||T1||/||T2|| : 6.3364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.978191 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.032180 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.039479 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.033886 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.037228 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.053391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.2834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7275 % Double Excitation Contribution : 2.2725 % ||T1||/||T2|| : 6.5578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.957149 | | 5 3 | 1 1 | 8 | | 0.229061 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.033908 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.035556 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.041380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197714 Printed all double excitations greater than 0.030150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6346 % Double Excitation Contribution : 4.3654 % ||T1||/||T2|| : 4.6805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | -0.207699 | | 5 3 | 1 1 | 8 | | 0.938172 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.058554 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.088899 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.055864 | | 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.053966 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.055456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195586 Printed all double excitations greater than 0.041787 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 1.0982027410 29.8836167267 2 1.3094963597 35.6332085655 3 1.4395572163 39.1723445046 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.154887848797955 @@ 7 2 -196.943594230125910 @@ 7 3 -196.813533373542128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3774 % Double Excitation Contribution (+/-): 0.1326 % / 0.4900 % ||T1||/||T2|| : 12.6340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.987263 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018063 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.019201 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.022875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3204 % Double Excitation Contribution (+/-): 0.1752 % / 0.5044 % ||T1||/||T2|| : 12.0888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.923457 | | 5 3 | 1 1 | 8 | | 0.348449 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.017835 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.018674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7289 % Double Excitation Contribution (+/-): 0.2892 % / 0.9819 % ||T1||/||T2|| : 8.8132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | -0.341482 | | 5 3 | 1 1 | 8 | | 0.901221 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.026060 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031604 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.038424 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027755 | | 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.023161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022548 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 1.1390486133 30.9950894509 2 1.1413985092 31.0590333692 3 2.0622897232 56.1177580103 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.114041976508702 @@ 8 2 -197.111692080677756 @@ 8 3 -196.190800866629900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3413 % Double Excitation Contribution : 1.6587 % ||T1||/||T2|| : 7.7000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.699374 | | 3 6 | 1 1 | 10 | | -0.699374 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.011198 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011198 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.006751 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.006751 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.012743 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012743 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008951 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.008951 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.008010 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008010 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.007328 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007328 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.020755 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.020755 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.014490 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.014490 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.016529 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.012680 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.005540 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007042 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.012680 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016529 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007042 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005540 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013275 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013275 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006089 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006089 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.014550 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011651 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.008623 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.010318 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.006769 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.017377 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.019692 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.007695 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.006769 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.009973 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.019692 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.017377 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.007695 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.009973 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.011651 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014550 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010318 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008623 | | 6 3 1 1 | 1 2 3 3 | 5 6 | 588 | -0.005231 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.005276 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011057 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009752 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005949 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009752 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011277 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010885 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011277 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007620 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.009158 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.006825 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007043 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006756 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007043 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006756 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007183 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007742 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.008063 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007742 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.008507 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.006205 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.006164 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.006239 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.006569 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.008507 | | 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.005634 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006726 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005634 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006726 | | 7 2 1 1 | 1 2 3 3 | 5 6 | 1117 | 0.005231 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005276 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011057 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | 0.005949 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009752 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009752 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.010885 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011277 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011277 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007620 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007043 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006756 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009158 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006825 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007043 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006756 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007183 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.008063 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007742 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007742 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.005634 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.006205 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.006239 | | 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.005634 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.006164 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.006569 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006726 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.008507 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008507 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006726 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.013213 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.009440 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006769 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006817 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.006196 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015546 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.007695 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013213 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.017862 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.024774 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.006769 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.017790 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017862 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015546 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.017790 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.024774 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009440 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006817 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006196 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198334 Printed all double excitations greater than 0.005152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2763 % Double Excitation Contribution : 1.7237 % ||T1||/||T2|| : 7.5508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.699536 | | 3 6 | 1 1 | 10 | | 0.699537 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.011184 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011184 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.006942 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.006942 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012673 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012673 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009236 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009236 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.008048 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008048 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.007374 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007374 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.020934 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.020934 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.014827 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.014827 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017023 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.012954 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.005288 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007147 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.012954 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017023 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007147 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005288 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013790 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013790 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006131 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006131 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014638 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011552 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008832 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011238 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.018766 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024148 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.024148 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.018766 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011552 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014638 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011238 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008832 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.005380 | | 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.005644 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.010845 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009668 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005566 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009543 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008550 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010546 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011103 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007435 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.009451 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.006649 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007013 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006646 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.005417 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.005740 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007514 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007126 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007460 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008384 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.010735 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.009867 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.010036 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.011361 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005444 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006614 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005380 | | 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.005644 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.010845 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005566 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009543 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009668 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.010546 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011103 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008550 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007435 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.005417 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009451 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006649 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007013 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006646 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.005740 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007126 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007460 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007514 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.005444 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.010735 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.010036 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.009867 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.011361 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006614 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008384 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.013372 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.009215 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006720 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007026 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006208 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.020497 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007611 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013372 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017891 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.025289 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006720 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016859 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017891 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.020497 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.016859 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.025289 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009215 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007026 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006208 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.005252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 56.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8733 % Double Excitation Contribution : 4.1267 % ||T1||/||T2|| : 4.8200 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 | 6 | | 0.691177 | | 7 2 | 1 1 | 4 | | -0.691209 | +-----------------------------------------------------------------------------+ | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.042138 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.064621 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.064624 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.042136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195830 Printed all double excitations greater than 0.040628 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 1.1031473896 30.0181674586 2 1.1399380278 31.0192916488 3 2.0371992537 55.4350116045 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.149943200229558 @@ 8 2 -197.113152562073822 @@ 8 3 -196.215891336137702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4939 % Double Excitation Contribution (+/-): 0.1274 % / 0.3787 % ||T1||/||T2|| : 14.0214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701869 | | 3 6 | 1 1 | 10 | | 0.701870 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005533 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.005533 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003149 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.003149 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006258 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006258 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003476 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004276 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003476 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004276 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003993 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003993 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.003602 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.003602 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010359 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.010359 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006537 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.006716 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.006537 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.006716 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008116 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006031 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003579 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003636 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.003997 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006031 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008116 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003636 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006696 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006696 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003446 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003446 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007113 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005316 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005736 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003879 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004204 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004965 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.005721 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.008883 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.005943 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004326 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.008883 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005721 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004326 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.009737 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005943 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005316 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005736 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005350 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007113 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004965 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003879 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.002914 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003319 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003923 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.009909 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005397 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004897 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005616 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004641 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003076 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005612 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006779 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.005022 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.004083 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004164 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003733 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.002924 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003387 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003542 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003435 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003535 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003672 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003959 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003913 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003022 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.002990 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003093 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.002960 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003302 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005185 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004241 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003365 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.002914 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.003319 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003923 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.009909 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005397 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005616 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004641 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004897 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006779 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005022 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004083 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004164 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003076 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005612 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003733 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003542 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003435 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.002924 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003387 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003535 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003959 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003913 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003672 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003022 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.002990 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.002960 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003093 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003302 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004241 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003365 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.003997 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003579 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006926 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004749 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003391 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003600 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003203 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008006 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005350 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003844 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004204 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006926 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005765 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012866 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003391 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.009737 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008718 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005765 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008006 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008718 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012866 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.004749 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003600 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003203 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.002846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4230 % Double Excitation Contribution (+/-): 0.1508 % / 0.4262 % ||T1||/||T2|| : 13.1268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.703168 | | 3 6 | 1 1 | 10 | | 0.703168 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005612 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.005612 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003364 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.003364 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006327 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006327 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003681 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004558 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003681 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004558 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004064 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.004064 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.003723 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.003723 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010561 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.010561 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006878 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007142 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.006878 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007142 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008443 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006219 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003529 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003806 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004171 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006219 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008443 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003806 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007013 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007013 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003730 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003730 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007239 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005692 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005755 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004119 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.005029 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005557 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003416 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006411 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.011230 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.003864 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006305 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003416 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011230 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.006411 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.003864 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010440 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.006305 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005692 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005755 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005480 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007239 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005557 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.004119 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003480 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003912 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010061 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005566 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004870 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005691 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004870 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004349 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.007322 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005276 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004436 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004349 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003771 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003490 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003116 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003842 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003817 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003842 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.006169 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.005643 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006053 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004963 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.006877 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.005467 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.006974 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.005984 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.003480 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003912 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.010061 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005566 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005691 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004870 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004870 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007322 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005276 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004436 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004349 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004349 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003771 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003490 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | -0.003116 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003817 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003842 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003842 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.005643 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.005467 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004963 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.005984 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.004171 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003529 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006994 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004674 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003416 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003650 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003220 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010482 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005480 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003864 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.005029 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006994 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005663 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013251 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003416 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010440 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008199 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005663 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010482 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.008199 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013251 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.004674 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003650 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | 0.003220 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.003864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.003038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.4350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6467 % Double Excitation Contribution (+/-): 0.2597 % / 1.0936 % ||T1||/||T2|| : 8.5379 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 | 6 | | 0.699767 | | 7 2 | 1 1 | 4 | | 0.699766 | +-----------------------------------------------------------------------------+ | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.023899 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.032818 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.032818 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.023899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023266 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -198.2530905898300944 Iter. 1: Coupled cluster CC3 energy : -198.2567359134565095 Iter. 2: Coupled cluster CC3 energy : -198.2566212311761831 Iter. 3: Coupled cluster CC3 energy : -198.2566554890344150 Iter. 4: Coupled cluster CC3 energy : -198.2566577442430571 Iter. 5: Coupled cluster CC3 energy : -198.2566571124133077 Iter. 6: Coupled cluster CC3 energy : -198.2566571440244445 Iter. 7: Coupled cluster CC3 energy : -198.2566571479805475 CC3 energy converged to within 0.10D-07 is -198.256657147981 Final 2-norm of the CC vector function: 4.03060279D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.8968957986 Total RSTAR energy: -198.2530905898 Total CC3 energy: -198.2566571480 +--------------------------------------------+ ! 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: 2617 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= 1.619578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3941908925 37.9378640366 2 1.5047015194 40.9450111665 3 1.6124596143 43.8772580890 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.862466255527721 @@ 1 2 -196.751955628551940 @@ 1 3 -196.644197533635378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1526 % Double Excitation Contribution : 1.8474 % ||T1||/||T2|| : 7.2890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.694854 | | 7 7 | 1 1 | 34 | | -0.694854 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.028386 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.028386 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.027510 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.027510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8832 % Double Excitation Contribution : 6.1168 % ||T1||/||T2|| : 3.9177 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 | 11 | | 0.260212 | | 5 5 | 1 2 | 26 | | 0.551469 | | 6 6 | 1 1 | 32 | | 0.520376 | | 7 7 | 1 1 | 34 | | 0.520376 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.107645 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.067097 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.107645 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.067097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193787 Printed all double excitations greater than 0.049464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4107 % Double Excitation Contribution : 12.5893 % ||T1||/||T2|| : 2.6350 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 | 16 | | -0.229610 | | 3 3 | 1 1 | 18 | | -0.229610 | | 5 5 | 1 2 | 26 | | 0.667270 | | 6 6 | 1 1 | 32 | | -0.388655 | | 7 7 | 1 1 | 34 | | -0.388655 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.190326 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.078663 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.190326 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.078663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.186987 Printed all double excitations greater than 0.070963 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= 1.612460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.394188 37.937784 2 1.504711 40.945261 3 1.612492 43.878133 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.644165381751151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1526 % Double Excitation Contribution : 1.8474 % ||T1||/||T2|| : 7.2890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.694854 | | 7 7 | 1 1 | 34 | | -0.694854 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.028386 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.028386 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.027510 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.027510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8907 % Double Excitation Contribution : 6.1093 % ||T1||/||T2|| : 3.9203 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 | 11 | | 0.260240 | | 5 5 | 1 2 | 26 | | 0.551447 | | 6 6 | 1 1 | 32 | | 0.520413 | | 7 7 | 1 1 | 34 | | 0.520413 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.107511 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.067056 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.107511 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.067056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193794 Printed all double excitations greater than 0.049434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4404 % Double Excitation Contribution : 12.5596 % ||T1||/||T2|| : 2.6386 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 | 16 | | -0.229645 | | 3 3 | 1 1 | 18 | | -0.229645 | | 5 5 | 1 2 | 26 | | 0.667617 | | 6 6 | 1 1 | 32 | | -0.388542 | | 7 7 | 1 1 | 34 | | -0.388542 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.189990 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.078574 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.189990 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.078574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.187019 Printed all double excitations greater than 0.070879 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= 1.504711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.394167 37.937219 2 1.504843 40.948874 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= 1.504843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.394167 37.937220 2 1.504843 40.948874 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.751813674402882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.9372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1587 % Double Excitation Contribution : 1.8413 % ||T1||/||T2|| : 7.3013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.694886 | | 7 7 | 1 1 | 34 | | -0.694886 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.028354 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.028354 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.027369 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.027369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198150 Printed all double excitations greater than 0.027139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9990 % Double Excitation Contribution : 6.0010 % ||T1||/||T2|| : 3.9578 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 | 11 | | 0.260807 | | 5 5 | 1 2 | 26 | | 0.551127 | | 6 6 | 1 1 | 32 | | 0.520913 | | 7 7 | 1 1 | 34 | | 0.520913 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.105585 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.066434 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.105585 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.066434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193906 Printed all double excitations greater than 0.048994 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.394167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.394146 37.936651 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.862510848582076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.9367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1644 % Double Excitation Contribution : 1.8356 % ||T1||/||T2|| : 7.3128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.694911 | | 7 7 | 1 1 | 34 | | -0.694911 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.028326 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.028326 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.027235 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.027235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027097 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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= 1.518907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2718498621 34.6087952545 2 1.3417959874 36.5121261445 3 1.5231769059 41.4477520074 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.984807285898285 @@ 1 2 -196.914861160581324 @@ 1 3 -196.733480242034176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.6088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6487 % Double Excitation Contribution (+/-): 0.1410 % / 0.2103 % ||T1||/||T2|| : 16.8423 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 | 26 | | -0.215672 | | 6 6 | 1 1 | 32 | | 0.655427 | | 7 7 | 1 1 | 34 | | 0.655427 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.199648 Printed all double excitations greater than 0.011854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5119 % Double Excitation Contribution (+/-): 0.1179 % / 0.3702 % ||T1||/||T2|| : 14.2788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.690294 | | 7 7 | 1 1 | 34 | | 0.690294 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0126 % Double Excitation Contribution (+/-): 0.2084 % / 0.7790 % ||T1||/||T2|| : 10.0138 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 | 11 | | 0.429570 | | 5 5 | 1 2 | 26 | | 0.852616 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.025158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019874 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= 1.523177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.271852 34.608861 2 1.341798 36.512185 3 1.523184 41.447942 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.733473271151212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6487 % Double Excitation Contribution (+/-): 0.1410 % / 0.2103 % ||T1||/||T2|| : 16.8423 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 | 26 | | -0.215669 | | 6 6 | 1 1 | 32 | | 0.655427 | | 7 7 | 1 1 | 34 | | 0.655427 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.199648 Printed all double excitations greater than 0.011854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5119 % Double Excitation Contribution (+/-): 0.1179 % / 0.3702 % ||T1||/||T2|| : 14.2788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.690294 | | 7 7 | 1 1 | 34 | | 0.690294 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0126 % Double Excitation Contribution (+/-): 0.2084 % / 0.7790 % ||T1||/||T2|| : 10.0138 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 | 11 | | 0.429570 | | 5 5 | 1 2 | 26 | | 0.852617 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.025158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019874 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= 1.341798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.271788 34.607114 2 1.341756 36.511027 Converged root to diff. 0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.914901552711228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.6071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6494 % Double Excitation Contribution (+/-): 0.1407 % / 0.2098 % ||T1||/||T2|| : 16.8602 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 | 26 | | -0.215699 | | 6 6 | 1 1 | 32 | | 0.655435 | | 7 7 | 1 1 | 34 | | 0.655435 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.199649 Printed all double excitations greater than 0.011841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5129 % Double Excitation Contribution (+/-): 0.1176 % / 0.3695 % ||T1||/||T2|| : 14.2936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.690308 | | 7 7 | 1 1 | 34 | | 0.690308 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013958 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.271788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.271767 34.606529 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.984890571803248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6499 % Double Excitation Contribution (+/-): 0.1405 % / 0.2096 % ||T1||/||T2|| : 16.8699 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 | 26 | | -0.215740 | | 6 6 | 1 1 | 32 | | 0.655431 | | 7 7 | 1 1 | 34 | | 0.655431 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.199650 Printed all double excitations greater than 0.011835 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.719205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8018432277 21.8192641454 2 1.4159161089 38.5290372473 3 1.7199184324 46.8013612744 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.454813920270084 @@ 2 2 -196.840741039118427 @@ 2 3 -196.536738715559665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3839 % Double Excitation Contribution : 2.6161 % ||T1||/||T2|| : 6.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.980723 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.032756 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.059693 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.050891 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.042403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0213 % Double Excitation Contribution : 2.9787 % ||T1||/||T2|| : 5.7071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.971520 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.037142 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.064098 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.045699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.8014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6529 % Double Excitation Contribution : 2.3471 % ||T1||/||T2|| : 6.4503 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 | 5 | | 0.974107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.034685 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.039172 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055450 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031938 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.031433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030640 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= 1.719918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801845 21.819301 2 1.415916 38.529032 3 1.719919 46.801369 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.536738445954626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3839 % Double Excitation Contribution : 2.6161 % ||T1||/||T2|| : 6.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.980723 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.032756 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.059692 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.050891 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.042403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0213 % Double Excitation Contribution : 2.9787 % ||T1||/||T2|| : 5.7071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.971520 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.037142 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.064098 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.045700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.8014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6529 % Double Excitation Contribution : 2.3471 % ||T1||/||T2|| : 6.4503 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 | 5 | | 0.974107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.034685 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.039172 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055450 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031938 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.031433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030640 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= 1.415916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801369 21.806348 2 1.416046 38.532560 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= 1.416046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801369 21.806353 2 1.416046 38.532559 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.840611606316713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4039 % Double Excitation Contribution : 2.5961 % ||T1||/||T2|| : 6.1253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.980853 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.032614 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.059315 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.050588 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.042091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0444 % Double Excitation Contribution : 2.9556 % ||T1||/||T2|| : 5.7301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.971690 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.036755 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.063518 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.045225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034383 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.801369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800619 21.785940 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.800619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800618 21.785915 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.456039463191587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4370 % Double Excitation Contribution : 2.5630 % ||T1||/||T2|| : 6.1658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.981069 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.032384 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.058678 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.050091 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.041577 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.032067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197420 Printed all double excitations greater than 0.032018 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.684933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7518023593 20.4575828479 2 1.3589734031 36.9795474016 3 1.6856893780 45.8699413230 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.504854788716131 @@ 2 2 -196.897683744928372 @@ 2 3 -196.570967769994013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2404 % Double Excitation Contribution (+/-): 0.1919 % / 0.5677 % ||T1||/||T2|| : 11.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.982776 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.028406 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.019027 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.020277 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.018660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0767 % Double Excitation Contribution (+/-): 0.2064 % / 0.7169 % ||T1||/||T2|| : 10.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.977103 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.019404 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.025420 | | 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.020006 | | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.022030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3469 % Double Excitation Contribution (+/-): 0.1392 % / 0.5138 % ||T1||/||T2|| : 12.3337 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 | 5 | | 0.966083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017574 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016163 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= 1.685689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751804 20.457630 2 1.358974 36.979551 3 1.685690 45.869953 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.570967336737112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2404 % Double Excitation Contribution (+/-): 0.1919 % / 0.5677 % ||T1||/||T2|| : 11.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.982776 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.028406 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.019027 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.020277 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.018660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0767 % Double Excitation Contribution (+/-): 0.2064 % / 0.7169 % ||T1||/||T2|| : 10.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.977102 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.019404 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.025420 | | 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.020006 | | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.022031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3469 % Double Excitation Contribution (+/-): 0.1392 % / 0.5138 % ||T1||/||T2|| : 12.3337 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 | 5 | | 0.966083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017574 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016163 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= 1.358974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751309 20.444167 2 1.359093 36.982791 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= 1.359093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751310 20.444173 2 1.359093 36.982791 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.897564539362946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2461 % Double Excitation Contribution (+/-): 0.1905 % / 0.5635 % ||T1||/||T2|| : 11.4734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.982864 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.028237 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.018867 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.020131 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.018586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0838 % Double Excitation Contribution (+/-): 0.2050 % / 0.7113 % ||T1||/||T2|| : 10.3991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.977247 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.019193 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.025161 | | 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.019969 | | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.021972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019144 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.750593 20.424678 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.750593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.750592 20.424649 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 -197.506065100578638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2549 % Double Excitation Contribution (+/-): 0.1883 % / 0.5568 % ||T1||/||T2|| : 11.5418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.982994 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.027957 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.018622 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.019906 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.018462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017264 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.719205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8018432277 21.8192641454 2 1.4159161089 38.5290372473 3 1.7199184324 46.8013612744 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.454813920270084 @@ 3 2 -196.840741039118456 @@ 3 3 -196.536738715559636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3839 % Double Excitation Contribution : 2.6161 % ||T1||/||T2|| : 6.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.980723 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.042403 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.050891 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.032756 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.059693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0213 % Double Excitation Contribution : 2.9787 % ||T1||/||T2|| : 5.7071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.971520 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.045699 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.064098 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.037142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.8014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6529 % Double Excitation Contribution : 2.3471 % ||T1||/||T2|| : 6.4503 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 | 5 | | 0.974107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.034685 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.039172 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055450 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031433 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.031938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030640 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= 1.719918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801845 21.819301 2 1.415916 38.529032 3 1.719919 46.801369 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.536738445954626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3839 % Double Excitation Contribution : 2.6161 % ||T1||/||T2|| : 6.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.980723 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.042403 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.050891 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.032756 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.059692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0213 % Double Excitation Contribution : 2.9787 % ||T1||/||T2|| : 5.7071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.971520 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.045700 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.064098 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.037142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.8014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6529 % Double Excitation Contribution : 2.3471 % ||T1||/||T2|| : 6.4503 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 | 5 | | 0.974107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.034685 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.039172 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055450 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031433 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.031938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030640 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= 1.415916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801369 21.806348 2 1.416046 38.532560 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= 1.416046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801369 21.806353 2 1.416046 38.532559 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.840611606316713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4039 % Double Excitation Contribution : 2.5961 % ||T1||/||T2|| : 6.1253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.980853 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.042091 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.050588 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.032614 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.059315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0444 % Double Excitation Contribution : 2.9556 % ||T1||/||T2|| : 5.7301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.971690 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.045225 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.063518 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.036755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034383 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.801369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800619 21.785940 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.800619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800618 21.785915 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.456039463191587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4370 % Double Excitation Contribution : 2.5630 % ||T1||/||T2|| : 6.1658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.981069 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.041577 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.050091 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.032384 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.058678 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.032067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197420 Printed all double excitations greater than 0.032018 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.684933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7518023593 20.4575828479 2 1.3589734031 36.9795474016 3 1.6856893780 45.8699413230 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.504854788716131 @@ 3 2 -196.897683744928372 @@ 3 3 -196.570967769993985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2404 % Double Excitation Contribution (+/-): 0.1919 % / 0.5677 % ||T1||/||T2|| : 11.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.982776 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.020277 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.028406 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.019027 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.018660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0767 % Double Excitation Contribution (+/-): 0.2064 % / 0.7169 % ||T1||/||T2|| : 10.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.977103 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.025420 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.019404 | | 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.020006 | | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.022030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3469 % Double Excitation Contribution (+/-): 0.1392 % / 0.5138 % ||T1||/||T2|| : 12.3337 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 | 5 | | 0.966083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017574 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016163 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= 1.685689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751804 20.457630 2 1.358974 36.979551 3 1.685690 45.869953 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.570967336737112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2404 % Double Excitation Contribution (+/-): 0.1919 % / 0.5677 % ||T1||/||T2|| : 11.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.982776 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.020277 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.028406 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.019027 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.018660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0767 % Double Excitation Contribution (+/-): 0.2064 % / 0.7169 % ||T1||/||T2|| : 10.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.977102 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.025420 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.019404 | | 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.020006 | | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.022031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3469 % Double Excitation Contribution (+/-): 0.1392 % / 0.5138 % ||T1||/||T2|| : 12.3337 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 | 5 | | 0.966083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017574 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016163 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= 1.358974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751309 20.444167 2 1.359093 36.982791 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= 1.359093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751310 20.444173 2 1.359093 36.982791 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.897564539362946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2461 % Double Excitation Contribution (+/-): 0.1905 % / 0.5635 % ||T1||/||T2|| : 11.4734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.982864 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.020131 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.028237 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.018867 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.018586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0838 % Double Excitation Contribution (+/-): 0.2050 % / 0.7113 % ||T1||/||T2|| : 10.3991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.977247 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.025161 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.019193 | | 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.019969 | | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.021972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019144 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.750593 20.424678 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.750593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.750592 20.424649 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 -197.506065100578638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2549 % Double Excitation Contribution (+/-): 0.1883 % / 0.5568 % ||T1||/||T2|| : 11.5418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.982994 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.019906 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.027957 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.018622 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.018462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017264 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 1.810213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3833326106 37.6423951575 2 1.3942341288 37.9390405561 3 1.6561186540 45.0652809914 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.873324537368831 @@ 4 2 -196.862423019228260 @@ 4 3 -196.600538493976075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2681 % Double Excitation Contribution : 1.7319 % ||T1||/||T2|| : 7.5326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.692735 | | 7 6 | 1 1 | 10 | | 0.692735 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011186 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005606 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005755 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005697 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009975 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005397 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009975 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005574 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005574 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006791 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006791 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011186 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005397 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009975 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009975 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.012970 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011764 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011764 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.005606 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005755 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005697 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005574 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005574 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006791 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006791 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011764 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.012970 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011764 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007511 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007511 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007956 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007511 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007511 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007956 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007956 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007956 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006287 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006287 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006374 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005278 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005278 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006374 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007778 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.008939 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.012725 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.005278 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.014513 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006287 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006177 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.017243 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007778 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.008939 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.012725 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012898 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.024485 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.005278 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006287 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.024485 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.012898 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007778 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.017243 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.024485 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.024485 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.014513 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006177 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007778 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007742 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006839 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006839 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006959 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.007255 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007255 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007742 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005302 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006839 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007255 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006959 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.006839 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.007255 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005302 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008093 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008093 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008093 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008093 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011317 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.013280 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.020157 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.010563 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014228 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.016546 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013280 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.012020 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.007497 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014228 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011317 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.019711 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013602 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.010563 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014228 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.019711 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.012020 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007497 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014228 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013602 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.016546 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.020157 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006248 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.009047 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007845 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.007236 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.009047 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.009293 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.008619 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.010627 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.016399 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.009293 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010657 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.010627 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016399 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.007236 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.007845 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010657 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.009293 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.008619 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006248 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.009293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198261 Printed all double excitations greater than 0.005264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8048 % Double Excitation Contribution : 2.1952 % ||T1||/||T2|| : 6.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.693615 | | 7 6 | 1 1 | 10 | | 0.693615 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.039180 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.031413 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.031413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2782 % Double Excitation Contribution : 99.7218 % ||T1||/||T2|| : 0.0528 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 | 6 | | -0.015875 | | 3 2 | 1 1 | 4 | | -0.015874 | | 6 7 | 1 1 | 12 | | 0.033431 | | 7 6 | 1 1 | 10 | | 0.033431 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.935379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.010550 Printed all double excitations greater than 0.199722 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= 1.656119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.383289 37.641197 2 1.394199 37.938073 3 1.662183 45.230299 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= 1.662183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.383291 37.641262 2 1.394201 37.938130 3 1.661954 45.224065 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= 1.661954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.383291 37.641259 2 1.394201 37.938127 3 1.661963 45.224301 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.594694607760090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2716 % Double Excitation Contribution : 1.7284 % ||T1||/||T2|| : 7.5404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.692756 | | 7 6 | 1 1 | 10 | | 0.692756 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011183 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005602 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005750 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005695 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009973 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005389 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009973 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005571 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005571 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006790 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006790 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011183 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005389 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009973 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009973 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.012949 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011761 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011761 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.005602 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005750 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005695 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005571 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005571 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006790 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006790 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011761 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.012949 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011761 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007506 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007506 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007955 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007506 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007506 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007955 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007955 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007955 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006284 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006284 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006383 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005276 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005276 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006383 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007775 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.008933 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.012709 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.005276 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.014493 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006284 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006177 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.017223 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007775 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.008933 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.012709 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012882 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.024451 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.005276 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006284 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.024451 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.012882 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007775 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.017223 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.024451 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.024451 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.014493 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006177 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007775 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007739 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006837 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006837 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006952 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.007252 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007252 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007739 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005301 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006837 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007252 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006952 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.006837 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.007252 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005301 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008088 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008088 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008088 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008088 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011313 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.013268 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.020141 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.010554 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014214 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.016519 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013268 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.012016 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.007496 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014214 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011313 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.019682 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013598 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.010554 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014214 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.019682 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.012016 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007496 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014214 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013598 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.016519 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.020141 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006228 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.009044 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007812 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.007218 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.009044 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.009231 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.008616 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.010603 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.016374 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.009231 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010653 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.010603 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016374 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.007218 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.007812 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010653 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.009231 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.008616 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006228 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.009231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.005259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8184 % Double Excitation Contribution : 2.1816 % ||T1||/||T2|| : 6.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.693671 | | 7 6 | 1 1 | 10 | | 0.693671 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.038275 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.031376 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.031376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.2243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2773 % Double Excitation Contribution : 99.7227 % ||T1||/||T2|| : 0.0527 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 | 6 | | -0.016302 | | 3 2 | 1 1 | 4 | | -0.016302 | | 6 7 | 1 1 | 12 | | 0.033148 | | 7 6 | 1 1 | 10 | | 0.033148 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.934183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.010532 Printed all double excitations greater than 0.199723 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= 1.394201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.383223 37.639414 2 1.394146 37.936640 Converged root to diff. 0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.862511248278167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2772 % Double Excitation Contribution : 1.7228 % ||T1||/||T2|| : 7.5529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.692791 | | 7 6 | 1 1 | 10 | | 0.692791 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011177 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005592 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005744 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005694 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009968 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005377 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009968 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005566 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005566 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006788 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006788 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011177 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005377 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009968 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009968 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.012915 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011757 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011757 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.005592 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005744 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005694 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005566 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005566 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006788 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006788 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011757 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.012915 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011757 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007499 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007499 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007952 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007499 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007499 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007952 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007952 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007952 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006281 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006281 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006397 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005272 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005272 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006397 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007771 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.008926 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.012685 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.005272 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.014462 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006281 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006178 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.017194 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007771 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.008926 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.012685 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012859 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.024396 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.005272 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006281 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.024396 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.012859 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007771 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.017194 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.024396 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.024396 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.014462 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006178 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007771 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007734 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006833 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006833 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006941 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.007248 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007248 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007734 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005298 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006833 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007248 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006941 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.006833 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.007248 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005298 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008080 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008080 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008080 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008080 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011305 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.013249 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.020116 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.010538 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014193 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.016478 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013249 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.012007 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.007495 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014193 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011305 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.019638 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013589 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.010538 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014193 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.019638 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.012007 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007495 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014193 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013589 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.016478 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.020116 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006197 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.009039 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007764 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.007191 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.009039 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.009130 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.008609 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.010560 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.016336 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.009130 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010644 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.010560 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016336 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.007191 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.007764 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010644 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.009130 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.008609 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006197 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.009130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.005250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8392 % Double Excitation Contribution : 2.1608 % ||T1||/||T2|| : 6.7291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.693759 | | 7 6 | 1 1 | 10 | | 0.693759 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.036887 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.031314 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.031314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197827 Printed all double excitations greater than 0.029399 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.383223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.383219 37.639310 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.873437901890924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2772 % Double Excitation Contribution : 1.7228 % ||T1||/||T2|| : 7.5529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.692791 | | 7 6 | 1 1 | 10 | | 0.692791 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011177 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005592 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005744 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005694 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009968 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005377 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009968 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005566 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005566 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006788 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006788 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011177 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005377 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009968 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009968 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.012915 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011757 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011757 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.005592 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005744 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005694 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005566 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005566 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006788 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006788 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011757 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.012915 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011757 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007499 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007499 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007952 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007499 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007499 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007952 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007952 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007952 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006281 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006281 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006397 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005272 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005272 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006397 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007771 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.008926 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.012685 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.005272 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.014462 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006281 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006178 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.017194 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007771 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.008926 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.012685 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012859 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.024396 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.005272 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006281 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.024396 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.012859 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007771 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.017194 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.024396 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.024396 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.014462 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006178 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007771 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007734 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006833 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006833 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006941 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.007248 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007248 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007734 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005298 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006833 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007248 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006941 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.006833 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.007248 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005298 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008080 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008080 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008080 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008080 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011305 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.013249 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.020116 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.010538 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014193 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.016478 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013249 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.012007 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.007495 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014193 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011305 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.019638 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013589 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.010538 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014193 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.019638 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.012007 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007495 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014193 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013589 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.016478 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.020116 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006197 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.009039 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007764 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.007191 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.009039 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.009130 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.008609 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.010560 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.016336 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.009130 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010644 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.010560 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016336 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.007191 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.007764 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010644 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.009130 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.008609 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006197 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.009130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.005250 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 1.788464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3418698929 36.5141372143 2 1.3823513938 37.6156948904 3 1.6052292975 43.6805111582 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.914787255125304 @@ 4 2 -196.874305754160787 @@ 4 3 -196.651427850521458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5102 % Double Excitation Contribution (+/-): 0.1183 % / 0.3715 % ||T1||/||T2|| : 14.2532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.690268 | | 7 6 | 1 1 | 10 | | 0.690268 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005423 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.002934 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002923 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003112 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003317 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.006769 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002836 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002804 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004989 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005147 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004567 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002806 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002952 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003447 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005423 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005147 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004567 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002804 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004989 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006145 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004710 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003953 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005815 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.002934 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002923 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003112 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003317 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006769 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002836 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002806 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003447 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002952 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005815 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006145 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004710 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003953 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003706 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003706 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003953 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003983 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003953 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004846 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004717 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.003521 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004717 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003521 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004846 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002941 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004604 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003012 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006555 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007420 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003120 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003474 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003208 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008597 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005998 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003859 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002941 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004604 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003012 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006555 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008606 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005801 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012287 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003120 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007515 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008606 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005801 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.008597 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005998 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007515 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012287 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007420 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003474 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003208 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003859 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.002853 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003773 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003374 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003626 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.002853 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003773 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003374 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003626 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003981 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003360 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003981 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005303 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006543 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.003264 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009367 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.009732 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.005103 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004490 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007203 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006543 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003451 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005690 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003654 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007019 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005303 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.010324 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006828 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.005103 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007019 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010324 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.003264 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003451 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005690 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003654 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004490 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006828 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007203 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009367 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.009732 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003238 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.004056 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003014 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003048 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.004056 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005024 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003314 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.005214 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006925 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.004769 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003239 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004839 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.005214 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.006925 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003048 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005024 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003014 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004839 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003314 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003238 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.004769 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.002800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3083 % Double Excitation Contribution (+/-): 0.1382 % / 0.5535 % ||T1||/||T2|| : 11.9820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.696355 | | 7 6 | 1 1 | 10 | | -0.696355 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.023582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4439 % Double Excitation Contribution (+/-): 0.4774 % / 98.0787 % ||T1||/||T2|| : 0.1210 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 | 6 | | -0.031028 | | 3 2 | 1 1 | 4 | | 0.031028 | | 6 7 | 1 1 | 12 | | 0.078577 | | 7 6 | 1 1 | 10 | | -0.078577 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.930984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.024033 Printed all double excitations greater than 0.198551 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= 1.605229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.341821 36.512807 2 1.382308 37.614525 3 1.612770 43.885695 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= 1.612770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.341825 36.512915 2 1.382303 37.614387 3 1.612474 43.877657 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= 1.612474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.341825 36.512911 2 1.382303 37.614382 3 1.612486 43.877972 Converged root to diff. -0.000012 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.644171301852339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5113 % Double Excitation Contribution (+/-): 0.1180 % / 0.3707 % ||T1||/||T2|| : 14.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.690284 | | 7 6 | 1 1 | 10 | | 0.690284 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005420 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.002927 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002921 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003109 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003316 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.006755 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002835 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002803 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004987 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005139 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004565 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002804 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002951 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003446 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005420 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005139 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004565 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002803 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004987 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006132 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004705 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003951 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005813 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.002927 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002921 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003109 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003316 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006755 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002835 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002804 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003446 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002951 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005813 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006132 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004705 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003951 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003703 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003703 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003952 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003981 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003952 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004840 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004708 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.003506 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004708 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003506 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004840 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002940 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004601 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003007 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006547 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007411 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003119 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003467 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003209 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008587 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005994 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003858 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002940 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004601 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003007 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006547 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008584 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005793 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012271 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003119 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007505 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008584 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005793 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.008587 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005994 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007505 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012271 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007411 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003467 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003209 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003858 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.002851 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003771 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003372 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003624 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.002851 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003771 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003372 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003624 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003979 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003357 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003979 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005298 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006535 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.003258 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009355 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.009721 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.005096 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004482 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007189 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006535 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003448 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005685 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003653 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007010 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005298 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.010309 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006823 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.005096 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007010 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010309 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.003258 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003448 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005685 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003653 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004482 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006823 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007189 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009355 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.009721 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003228 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.004051 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003000 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003038 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.004051 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005010 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003310 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.005203 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006912 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.004748 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003235 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004833 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.005203 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.006912 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003038 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005010 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003000 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004833 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003310 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003228 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.004748 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.002796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3144 % Double Excitation Contribution (+/-): 0.1378 % / 0.5478 % ||T1||/||T2|| : 12.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.696384 | | 7 6 | 1 1 | 10 | | -0.696384 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.022816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4196 % Double Excitation Contribution (+/-): 0.4815 % / 98.0989 % ||T1||/||T2|| : 0.1200 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 | 6 | | -0.031603 | | 3 2 | 1 1 | 4 | | 0.031603 | | 6 7 | 1 1 | 12 | | 0.077557 | | 7 6 | 1 1 | 10 | | -0.077557 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.929661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.023830 Printed all double excitations greater than 0.198575 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= 1.382303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.341768 36.511374 2 1.382255 37.613078 Converged root to diff. 0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.874401912012928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5127 % Double Excitation Contribution (+/-): 0.1176 % / 0.3696 % ||T1||/||T2|| : 14.2908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.690303 | | 7 6 | 1 1 | 10 | | 0.690303 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005417 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.002920 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002919 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003107 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003314 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.006739 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002833 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002802 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004985 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005130 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004562 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002802 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002950 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003445 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005417 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005130 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004562 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002802 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004985 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006115 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004698 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003950 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005811 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.002920 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002919 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003107 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003314 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006739 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002833 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002802 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003445 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002950 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005811 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006115 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004698 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003950 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003700 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003700 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003950 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003979 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003950 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004836 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004696 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.003488 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004696 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003488 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004836 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002939 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004597 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003001 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006538 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007397 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003117 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003458 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003209 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008575 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005991 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003856 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002939 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004597 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003001 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006538 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008555 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005782 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012248 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003117 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007490 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008555 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005782 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.008575 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005991 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007490 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012248 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007397 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003458 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003209 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003856 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.002848 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003769 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003371 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003623 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.002848 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003769 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003371 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003623 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003975 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003355 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003975 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005294 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006527 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.003249 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009343 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.009711 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.005089 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004474 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007173 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006527 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003446 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005682 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003652 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007001 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005294 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.010290 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006819 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.005089 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007001 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010290 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.003249 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003446 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005682 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003652 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004474 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006819 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007173 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009343 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.009711 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003217 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.004048 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.002982 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003026 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.004048 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004990 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003307 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.005188 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006898 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.004715 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003234 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004829 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.005188 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.006898 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003026 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004990 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.002982 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004829 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003307 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003217 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.004715 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.002792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3213 % Double Excitation Contribution (+/-): 0.1373 % / 0.5413 % ||T1||/||T2|| : 12.0975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.696424 | | 7 6 | 1 1 | 10 | | -0.696424 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.021985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016476 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.341768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.341753 36.510957 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.914904117437345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5130 % Double Excitation Contribution (+/-): 0.1176 % / 0.3694 % ||T1||/||T2|| : 14.2945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.690307 | | 7 6 | 1 1 | 10 | | 0.690307 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005418 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.002920 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002918 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003110 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003313 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.006739 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002833 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002803 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004985 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005131 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004563 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002801 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002950 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003445 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005418 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005131 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004563 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002803 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004985 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006107 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004695 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003950 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005811 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.002920 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002918 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003110 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003313 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006739 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002833 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002801 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003445 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002950 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005811 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006107 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004695 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003950 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003700 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003700 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003951 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003980 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003951 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004838 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004693 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.003484 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004693 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003484 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004838 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002940 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004596 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003001 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006536 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007392 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003117 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003457 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003209 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008573 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005994 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003856 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002940 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004596 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003001 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006536 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008550 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005781 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012236 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003117 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007483 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008550 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005781 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.008573 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005994 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007483 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012236 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007392 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003457 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003209 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003856 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.002848 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003769 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003371 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003623 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.002848 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003769 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003371 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003623 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003974 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003355 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003974 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005297 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006528 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.003247 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009344 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.009712 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.005091 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004475 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007169 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006528 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003448 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005684 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003653 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007003 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005297 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.010283 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006821 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.005091 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007003 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010283 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.003247 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003448 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005684 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003653 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004475 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006821 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007169 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009344 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.009712 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003217 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.004050 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.002978 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003026 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.004050 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004985 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003311 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.005177 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006897 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.004691 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003237 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004832 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.005177 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.006897 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003026 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004985 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.002978 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004832 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003311 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003217 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.004691 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.002791 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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= 1.356836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1423802047 31.0857466644 2 1.2402096733 33.7478219215 3 1.3621691339 37.0665076618 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.114276943264144 @@ 5 2 -197.016447474665966 @@ 5 3 -196.894488014068543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1562 % Double Excitation Contribution : 1.8438 % ||T1||/||T2|| : 7.2963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.698998 | | 3 7 | 1 1 | 35 | | 0.698998 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.041823 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.041823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198148 Printed all double excitations greater than 0.027157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9057 % Double Excitation Contribution : 2.0943 % ||T1||/||T2|| : 6.8373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.690031 | | 3 7 | 1 1 | 35 | | 0.690031 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042622 | | 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.029237 | | 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.029237 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.028943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0707 % Double Excitation Contribution : 2.9293 % ||T1||/||T2|| : 5.7565 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 | 13 | | 0.976360 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.068553 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.038851 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.038851 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.042126 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.053997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034231 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= 1.362169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.142382 31.085799 2 1.240211 33.747864 3 1.362178 37.066750 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.894479124293781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1562 % Double Excitation Contribution : 1.8438 % ||T1||/||T2|| : 7.2963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.698998 | | 3 7 | 1 1 | 35 | | 0.698998 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.041823 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.041823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198148 Printed all double excitations greater than 0.027157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9057 % Double Excitation Contribution : 2.0943 % ||T1||/||T2|| : 6.8373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.690031 | | 3 7 | 1 1 | 35 | | 0.690031 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042622 | | 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.029237 | | 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.029237 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.028943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0707 % Double Excitation Contribution : 2.9293 % ||T1||/||T2|| : 5.7565 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 | 13 | | 0.976360 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.068553 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.038851 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.038851 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.042126 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.053997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034231 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= 1.240211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.142356 31.085088 2 1.240196 33.747459 Converged root to diff. 0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.016460817853783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1588 % Double Excitation Contribution : 1.8412 % ||T1||/||T2|| : 7.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.699010 | | 3 7 | 1 1 | 35 | | 0.699010 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.041790 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.041790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198150 Printed all double excitations greater than 0.027138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9087 % Double Excitation Contribution : 2.0913 % ||T1||/||T2|| : 6.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.690038 | | 3 7 | 1 1 | 35 | | 0.690038 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042584 | | 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.029204 | | 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.029204 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028923 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.142356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.142336 31.084545 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.114321116665337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1612 % Double Excitation Contribution : 1.8388 % ||T1||/||T2|| : 7.3064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.699020 | | 3 7 | 1 1 | 35 | | 0.699020 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.041758 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.041758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198153 Printed all double excitations greater than 0.027120 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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= 1.298978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0526496124 28.6440530424 2 1.1041289444 30.0448769234 3 1.3039866545 35.4832818610 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.204007535546765 @@ 5 2 -197.152528203580829 @@ 5 3 -196.952670493454320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5448 % Double Excitation Contribution (+/-): 0.1323 % / 0.3229 % ||T1||/||T2|| : 14.7876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.693469 | | 3 7 | 1 1 | 35 | | 0.693469 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015902 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4575 % Double Excitation Contribution (+/-): 0.1379 % / 0.4046 % ||T1||/||T2|| : 13.5401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.701580 | | 3 7 | 1 1 | 35 | | -0.701580 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016825 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1730 % Double Excitation Contribution (+/-): 0.2460 % / 0.5810 % ||T1||/||T2|| : 10.9507 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 | 13 | | 0.974168 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018749 | | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.020524 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.018631 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.019478 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.018631 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.019478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018188 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= 1.303987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.052652 28.644130 2 1.104132 30.044949 3 1.303996 35.483533 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.952661260110489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5448 % Double Excitation Contribution (+/-): 0.1323 % / 0.3229 % ||T1||/||T2|| : 14.7876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.693469 | | 3 7 | 1 1 | 35 | | 0.693469 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015902 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4575 % Double Excitation Contribution (+/-): 0.1379 % / 0.4046 % ||T1||/||T2|| : 13.5401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.701580 | | 3 7 | 1 1 | 35 | | -0.701580 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016825 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1730 % Double Excitation Contribution (+/-): 0.2460 % / 0.5810 % ||T1||/||T2|| : 10.9507 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 | 13 | | 0.974168 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018749 | | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.020524 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.018631 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.019478 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.018631 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.019478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018188 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= 1.104132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.052590 28.642418 2 1.104085 30.043673 Converged root to diff. 0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.152572450413231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5458 % Double Excitation Contribution (+/-): 0.1321 % / 0.3222 % ||T1||/||T2|| : 14.8038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.693478 | | 3 7 | 1 1 | 35 | | 0.693478 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015876 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4587 % Double Excitation Contribution (+/-): 0.1375 % / 0.4038 % ||T1||/||T2|| : 13.5551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.701589 | | 3 7 | 1 1 | 35 | | -0.701589 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016797 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014715 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.052590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.052563 28.641696 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.204094170651643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5458 % Double Excitation Contribution (+/-): 0.1321 % / 0.3222 % ||T1||/||T2|| : 14.8038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.693478 | | 3 7 | 1 1 | 35 | | 0.693478 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015876 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013479 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.469589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1090542457 30.1789011881 2 1.3718677051 37.3304192082 3 1.4744677801 40.1223092685 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.147602902329680 @@ 6 2 -196.884789442898779 @@ 6 3 -196.782189367916857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3153 % Double Excitation Contribution : 2.6847 % ||T1||/||T2|| : 6.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.976753 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.034318 | | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.033321 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.041502 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036907 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.055482 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.039201 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.035133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5094 % Double Excitation Contribution : 2.4906 % ||T1||/||T2|| : 6.2571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.957113 | | 5 2 | 1 1 | 7 | | 0.223308 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.034188 | | 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.035896 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.037282 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197494 Printed all double excitations greater than 0.031563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5890 % Double Excitation Contribution : 5.4110 % ||T1||/||T2|| : 4.1810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | -0.202322 | | 5 2 | 1 1 | 7 | | 0.933084 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.062307 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.109171 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.069170 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.061012 | | 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.059145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194514 Printed all double excitations greater than 0.046523 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= 1.474468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.109058 30.179010 2 1.371870 37.330492 3 1.474475 40.122502 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.782182271822535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3153 % Double Excitation Contribution : 2.6847 % ||T1||/||T2|| : 6.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.976753 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.034318 | | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.033321 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.041502 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036908 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.055482 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.039201 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.035133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5094 % Double Excitation Contribution : 2.4906 % ||T1||/||T2|| : 6.2570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.957114 | | 5 2 | 1 1 | 7 | | 0.223301 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.034189 | | 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.035896 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.037282 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197494 Printed all double excitations greater than 0.031563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5890 % Double Excitation Contribution : 5.4110 % ||T1||/||T2|| : 4.1810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | -0.202321 | | 5 2 | 1 1 | 7 | | 0.933084 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.062307 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.109170 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.069170 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.061012 | | 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.059145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194514 Printed all double excitations greater than 0.046523 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= 1.371870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108986 30.177055 2 1.371831 37.329421 Converged root to diff. 0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.884826124830369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3207 % Double Excitation Contribution : 2.6793 % ||T1||/||T2|| : 6.0269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.976781 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.034217 | | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.033270 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.041458 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036816 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.055425 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.039147 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.035100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5137 % Double Excitation Contribution : 2.4863 % ||T1||/||T2|| : 6.2627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.957133 | | 5 2 | 1 1 | 7 | | 0.223329 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.034070 | | 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.035869 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.037247 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031536 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.108986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108821 30.172562 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.108821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108821 30.172559 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.147835969880788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3344 % Double Excitation Contribution : 2.6656 % ||T1||/||T2|| : 6.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.976855 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.033938 | | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.033154 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.041353 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036554 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.055300 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.039024 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.035025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197316 Printed all double excitations greater than 0.032654 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.439557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1013652053 29.9696717562 2 1.3115551427 35.6892309013 3 1.4442287051 39.2994621820 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.155291942706725 @@ 6 2 -196.945102005254228 @@ 6 3 -196.812428442863620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3194 % Double Excitation Contribution (+/-): 0.1439 % / 0.5367 % ||T1||/||T2|| : 12.0802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.986931 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.017430 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.024027 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.020135 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2396 % Double Excitation Contribution (+/-): 0.1963 % / 0.5641 % ||T1||/||T2|| : 11.4244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.924991 | | 5 2 | 1 1 | 7 | | 0.342671 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.020434 | | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.019586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4486 % Double Excitation Contribution (+/-): 0.3352 % / 1.2162 % ||T1||/||T2|| : 7.9659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | -0.335127 | | 5 2 | 1 1 | 7 | | 0.900894 | | 5 2 | 2 1 | 8 | | -0.202408 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.027556 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034017 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.047100 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.034453 | | 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.025543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024911 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= 1.444229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101371 29.969819 2 1.311559 35.689345 3 1.444239 39.299752 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.812417784077184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3194 % Double Excitation Contribution (+/-): 0.1439 % / 0.5367 % ||T1||/||T2|| : 12.0802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.986931 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.017430 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.024027 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.020135 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2396 % Double Excitation Contribution (+/-): 0.1963 % / 0.5640 % ||T1||/||T2|| : 11.4244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.924994 | | 5 2 | 1 1 | 7 | | 0.342662 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.020434 | | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.019587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4486 % Double Excitation Contribution (+/-): 0.3352 % / 1.2162 % ||T1||/||T2|| : 7.9659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | -0.335119 | | 5 2 | 1 1 | 7 | | 0.900897 | | 5 2 | 2 1 | 8 | | -0.202408 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.027556 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034017 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.047100 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.034453 | | 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.025544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024911 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= 1.311559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101273 29.967153 2 1.311500 35.687721 Converged root to diff. 0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.945157485216811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3209 % Double Excitation Contribution (+/-): 0.1436 % / 0.5355 % ||T1||/||T2|| : 12.0935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.986939 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.017372 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.023995 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.020107 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2418 % Double Excitation Contribution (+/-): 0.1957 % / 0.5624 % ||T1||/||T2|| : 11.4411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.924983 | | 5 2 | 1 1 | 7 | | 0.342732 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.020363 | | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.019556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017414 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.101273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101126 29.963174 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.101126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101126 29.963170 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.155530887265002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3235 % Double Excitation Contribution (+/-): 0.1432 % / 0.5333 % ||T1||/||T2|| : 12.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.986952 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.017234 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.023932 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.020054 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016449 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.469589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1090542457 30.1789011881 2 1.3718677051 37.3304192082 3 1.4744677801 40.1223092685 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.147602902329680 @@ 7 2 -196.884789442898779 @@ 7 3 -196.782189367916857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3153 % Double Excitation Contribution : 2.6847 % ||T1||/||T2|| : 6.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.976753 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.034318 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036907 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.033321 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.041502 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.035133 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.039201 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.055482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5094 % Double Excitation Contribution : 2.4906 % ||T1||/||T2|| : 6.2571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.957113 | | 5 3 | 1 1 | 8 | | 0.223308 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.034188 | | 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.035896 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.037282 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197494 Printed all double excitations greater than 0.031563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5890 % Double Excitation Contribution : 5.4110 % ||T1||/||T2|| : 4.1810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | -0.202322 | | 5 3 | 1 1 | 8 | | 0.933084 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.062307 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.109171 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.069170 | | 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.059145 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.061012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194514 Printed all double excitations greater than 0.046523 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= 1.474468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.109058 30.179010 2 1.371870 37.330492 3 1.474475 40.122502 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.782182271822535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3153 % Double Excitation Contribution : 2.6847 % ||T1||/||T2|| : 6.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.976753 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.034318 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036908 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.033321 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.041502 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.035133 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.039201 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.055482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5094 % Double Excitation Contribution : 2.4906 % ||T1||/||T2|| : 6.2570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.957114 | | 5 3 | 1 1 | 8 | | 0.223301 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.034189 | | 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.035896 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.037282 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197494 Printed all double excitations greater than 0.031563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5890 % Double Excitation Contribution : 5.4110 % ||T1||/||T2|| : 4.1810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | -0.202321 | | 5 3 | 1 1 | 8 | | 0.933084 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.062307 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.109170 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.069170 | | 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.059145 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.061012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194514 Printed all double excitations greater than 0.046523 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= 1.371870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108986 30.177055 2 1.371831 37.329421 Converged root to diff. 0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.884826124830369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3207 % Double Excitation Contribution : 2.6793 % ||T1||/||T2|| : 6.0269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.976781 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.034217 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036816 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.033270 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.041458 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.035100 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.039147 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.055425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5137 % Double Excitation Contribution : 2.4863 % ||T1||/||T2|| : 6.2627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.957133 | | 5 3 | 1 1 | 8 | | 0.223329 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.034070 | | 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.035869 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.037247 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031536 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.108986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108821 30.172562 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.108821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108821 30.172559 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.147835969880816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3344 % Double Excitation Contribution : 2.6656 % ||T1||/||T2|| : 6.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.976855 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.033938 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036554 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.033154 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.041353 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.035025 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.039024 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.055300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197316 Printed all double excitations greater than 0.032654 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.439557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1013652053 29.9696717562 2 1.3115551427 35.6892309013 3 1.4442287051 39.2994621820 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.155291942706725 @@ 7 2 -196.945102005254228 @@ 7 3 -196.812428442863620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3194 % Double Excitation Contribution (+/-): 0.1439 % / 0.5367 % ||T1||/||T2|| : 12.0802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.986931 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.017430 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018605 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.020135 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.024027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2396 % Double Excitation Contribution (+/-): 0.1963 % / 0.5641 % ||T1||/||T2|| : 11.4244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.924991 | | 5 3 | 1 1 | 8 | | 0.342671 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.020434 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.019586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4486 % Double Excitation Contribution (+/-): 0.3352 % / 1.2162 % ||T1||/||T2|| : 7.9659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | -0.335127 | | 5 3 | 1 1 | 8 | | 0.900894 | | 5 3 | 2 1 | 9 | | -0.202408 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.027556 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034017 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.047100 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.034453 | | 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.025543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024911 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= 1.444229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101371 29.969819 2 1.311559 35.689345 3 1.444239 39.299752 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.812417784077184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3194 % Double Excitation Contribution (+/-): 0.1439 % / 0.5367 % ||T1||/||T2|| : 12.0802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.986931 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.017430 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018605 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.020135 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.024027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2396 % Double Excitation Contribution (+/-): 0.1963 % / 0.5640 % ||T1||/||T2|| : 11.4244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.924994 | | 5 3 | 1 1 | 8 | | 0.342662 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.020434 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.019587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4486 % Double Excitation Contribution (+/-): 0.3352 % / 1.2162 % ||T1||/||T2|| : 7.9659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | -0.335119 | | 5 3 | 1 1 | 8 | | 0.900897 | | 5 3 | 2 1 | 9 | | -0.202408 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.027556 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034017 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.047100 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.034453 | | 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.025544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024911 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= 1.311559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101273 29.967153 2 1.311500 35.687721 Converged root to diff. 0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.945157485216811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3209 % Double Excitation Contribution (+/-): 0.1436 % / 0.5355 % ||T1||/||T2|| : 12.0935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.986939 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.017372 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018588 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.020107 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.023995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2418 % Double Excitation Contribution (+/-): 0.1957 % / 0.5624 % ||T1||/||T2|| : 11.4411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.924983 | | 5 3 | 1 1 | 8 | | 0.342732 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.020363 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.019556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017414 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.101273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101126 29.963174 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.101126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101126 29.963170 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.155530887265002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3235 % Double Excitation Contribution (+/-): 0.1432 % / 0.5333 % ||T1||/||T2|| : 12.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.986952 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.017234 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018556 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.020054 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.023932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016449 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 2.062290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1402658522 31.0282122058 2 1.1425901847 31.0914605100 3 1.9221723030 52.3049690543 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.116391295778840 @@ 8 2 -197.114066963293851 @@ 8 3 -196.334484844994932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2191 % Double Excitation Contribution : 1.7809 % ||T1||/||T2|| : 7.4265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.698799 | | 3 6 | 1 1 | 10 | | -0.698799 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.011653 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011653 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.007310 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007310 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.013079 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.013079 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.009251 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009251 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.008075 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008075 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.007936 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007936 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.021562 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021562 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.015372 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015372 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.016949 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013060 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.006371 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007830 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013060 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016949 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007830 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.006371 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013767 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013767 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006703 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006703 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.014904 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011983 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.008917 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.010664 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.006925 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.018155 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.020675 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.007855 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.006925 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.011422 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.020675 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.018155 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.007855 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.011422 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.011983 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014904 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010664 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008917 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.005458 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011239 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009896 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.006223 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009896 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011431 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011684 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011431 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007777 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.009643 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.006973 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007193 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006884 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007193 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006884 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007720 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007864 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.008757 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007864 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.008646 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.007653 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.006803 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.007406 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.007116 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.008646 | | 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.005936 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006844 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005936 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006844 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005458 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011239 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | 0.006223 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009896 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009896 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011684 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011431 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011431 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007777 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007193 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006884 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009643 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006973 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007193 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006884 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007720 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.008757 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007864 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007864 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.005936 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.007653 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.007406 | | 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.005936 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.006803 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007116 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006844 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.008646 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008646 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006844 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.013711 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.009598 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006925 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.007106 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.006169 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015835 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.007855 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013711 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.018355 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.025568 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.006925 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.018360 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018355 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015835 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.018360 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.025568 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009598 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007106 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006169 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.005338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1361 % Double Excitation Contribution : 1.8639 % ||T1||/||T2|| : 7.2561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.698915 | | 3 6 | 1 1 | 10 | | 0.698915 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.011634 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011634 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.007532 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007532 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.013000 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.013000 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009555 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009555 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.008115 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008115 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.007972 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007972 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.021745 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021745 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.015722 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015722 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017424 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013321 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.006174 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007972 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013321 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017424 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007972 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.006174 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014252 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014252 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006789 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006789 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014991 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011872 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.009119 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011613 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.019691 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.025218 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.025218 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.019691 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011872 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014991 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011613 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.009119 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.005561 | | 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.005643 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011039 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009826 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005880 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009711 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008630 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011362 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011281 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007596 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.009994 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.006852 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007164 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006778 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.005523 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.006542 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007668 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007771 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007641 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008569 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.013145 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.010673 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.012158 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.012390 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005701 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006722 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005561 | | 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.005643 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011039 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005880 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009711 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009826 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011362 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011281 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008630 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007596 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.005523 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009994 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006852 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007164 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006778 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.006542 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007771 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007641 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007668 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.005701 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.013145 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.012158 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.010673 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.012390 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006722 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008569 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.013869 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.009340 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006872 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007312 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006183 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.020908 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007770 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013869 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.018337 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.026073 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006872 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.017299 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018337 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.020908 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.017299 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.026073 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009340 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007312 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006183 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.005461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.3050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1661 % Double Excitation Contribution : 99.8339 % ||T1||/||T2|| : 0.0408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.023642 | | 3 6 | 1 1 | 10 | | -0.023642 | | 6 3 | 1 1 | 6 | | -0.016442 | | 7 2 | 1 1 | 4 | | 0.016442 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.696097 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.696097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.008152 Printed all double excitations greater than 0.199834 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= 1.922172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140215 31.026820 2 1.142540 31.090102 3 1.928362 52.473386 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= 1.928362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140218 31.026903 2 1.142543 31.090182 3 1.928098 52.466213 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= 1.928098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140218 31.026900 2 1.142543 31.090179 3 1.928109 52.466517 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.328548051006152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2229 % Double Excitation Contribution : 1.7771 % ||T1||/||T2|| : 7.4345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.698815 | | 3 6 | 1 1 | 10 | | -0.698815 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.011642 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011642 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.007297 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007297 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.013074 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.013074 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.009247 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009247 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.008075 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008075 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.007919 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007919 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.021543 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021543 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.015353 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015353 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.016935 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013047 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.006349 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007809 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013047 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016935 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007809 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.006349 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013753 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013753 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006687 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006687 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.014897 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011977 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.008913 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.010658 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.006922 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.018126 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.020641 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.007852 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.006922 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.011381 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.020641 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.018126 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.007852 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.011381 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.011977 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014897 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010658 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008913 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.005454 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011235 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009893 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.006214 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009893 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011428 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011659 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011428 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007774 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.009632 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.006970 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007190 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006881 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007190 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006881 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007703 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007862 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.008736 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007862 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.008643 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.007597 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.006790 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.007374 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.007105 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.008643 | | 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.005930 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006843 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005930 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006843 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005454 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011235 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | 0.006214 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009893 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009893 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011659 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011428 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011428 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007774 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007190 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006881 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009632 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006970 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007190 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006881 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007703 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.008736 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007862 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007862 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.005930 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.007597 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.007374 | | 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.005930 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.006790 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007105 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006843 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.008643 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008643 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006843 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.013693 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.009586 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006922 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.007095 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.006170 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015814 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.007852 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013693 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.018329 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.025533 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.006922 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.018330 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018329 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015814 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.018330 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.025533 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009586 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007095 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006170 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.005332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1406 % Double Excitation Contribution : 1.8594 % ||T1||/||T2|| : 7.2650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.698934 | | 3 6 | 1 1 | 10 | | 0.698934 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.011623 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011623 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.007518 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007518 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012996 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012996 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009550 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009550 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.008115 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008115 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.007954 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007954 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.021726 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021726 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.015703 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015703 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017411 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013308 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.006152 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007951 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013308 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017411 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007951 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.006152 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014237 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014237 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006773 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006773 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014985 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011867 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.009115 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011607 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.019659 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.025180 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.025180 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.019659 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011867 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014985 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011607 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.009115 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.005557 | | 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.005642 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011036 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009823 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005871 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009708 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008629 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011334 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011277 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007593 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.009981 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.006849 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007161 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006775 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.005521 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.006517 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007665 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007752 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007638 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008566 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.013072 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.010658 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.012099 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.012368 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005696 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006720 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005557 | | 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.005642 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011036 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005871 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009708 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009823 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011334 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011277 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008629 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007593 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.005521 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009981 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006849 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007161 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006775 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.006517 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007752 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007638 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007665 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.005696 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.013072 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.012099 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.010658 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.012368 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006720 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008566 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.013851 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.009329 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006869 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007301 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006183 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.020885 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007767 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013851 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.018314 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.026032 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006869 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.017273 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018314 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.020885 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.017273 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.026032 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009329 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007301 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006183 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.005454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1707 % Double Excitation Contribution : 99.8293 % ||T1||/||T2|| : 0.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.023564 | | 3 6 | 1 1 | 10 | | -0.023564 | | 6 3 | 1 1 | 6 | | -0.017234 | | 7 2 | 1 1 | 4 | | 0.017234 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.695763 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.695763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.008264 Printed all double excitations greater than 0.199829 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= 1.142543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140002 31.021032 2 1.142333 31.084468 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= 1.142333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140002 31.021030 2 1.142333 31.084466 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.114324007609298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2406 % Double Excitation Contribution : 1.7594 % ||T1||/||T2|| : 7.4724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.698892 | | 3 6 | 1 1 | 10 | | -0.698892 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.011591 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011591 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.007237 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007237 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.013048 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.013048 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.009226 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009226 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.008071 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008071 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.007839 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007839 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.021456 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021456 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.015265 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015265 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.016868 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.012987 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.006249 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007714 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.012987 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016868 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007714 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.006249 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013688 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013688 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006618 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006618 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.014864 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011945 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.008890 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.010632 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.006909 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.017993 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.020484 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.007839 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.006909 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.011178 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.020484 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.017993 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.007839 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.011178 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.011945 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014864 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010632 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008890 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.005434 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011218 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009880 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.006178 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009880 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011415 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011548 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011415 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007759 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.009577 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.006960 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007177 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006869 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007177 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006869 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007623 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007855 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.008642 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007855 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.008634 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.007362 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.006718 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.007188 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.007044 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.008634 | | 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.005901 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006833 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005901 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006833 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005434 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011218 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | 0.006178 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009880 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009880 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011548 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011415 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011415 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007759 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007177 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006869 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009577 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006960 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007177 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006869 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007623 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.008642 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007855 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007855 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.005901 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.007362 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.007188 | | 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.005901 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.006718 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007044 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006833 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.008634 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008634 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006833 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.013613 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.009539 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006909 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.007045 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.006174 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015727 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.007839 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013613 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.018218 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.025363 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.006909 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.018188 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018218 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015727 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.018188 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.025363 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009539 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007045 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006174 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198233 Printed all double excitations greater than 0.005306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1613 % Double Excitation Contribution : 1.8387 % ||T1||/||T2|| : 7.3066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.699020 | | 3 6 | 1 1 | 10 | | 0.699020 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.011569 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011569 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.007452 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007452 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012969 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012969 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009526 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009526 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.008110 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008110 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.007878 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007878 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.021636 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021636 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.015614 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015614 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017346 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013249 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.006046 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007853 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013249 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017346 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007853 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.006046 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014172 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014172 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006699 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006699 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014949 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011834 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.009091 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011575 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.019516 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.025013 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.025013 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.019516 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011834 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014949 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011575 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.009091 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.005537 | | 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.005639 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011017 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009807 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005833 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009691 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008622 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011225 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011261 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007577 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.009920 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.006833 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007148 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006762 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.005510 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.006401 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007653 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007669 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007624 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008550 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.012672 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.010569 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.011769 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.012259 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005674 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006711 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005537 | | 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.005639 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011017 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005833 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009691 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009807 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011225 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011261 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008622 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007577 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.005510 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009920 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006833 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007148 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006762 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.006401 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007669 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007624 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007653 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.005674 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.012672 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.011769 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.010569 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.012259 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006711 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008550 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.013771 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.009289 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006856 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007251 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006187 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.020783 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007753 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013771 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.018211 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.025863 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006856 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.017156 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018211 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.020783 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.017156 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.025863 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009289 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007251 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006187 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198153 Printed all double excitations greater than 0.005424 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.140002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140001 31.021008 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.116656062604278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2406 % Double Excitation Contribution : 1.7594 % ||T1||/||T2|| : 7.4724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.698892 | | 3 6 | 1 1 | 10 | | -0.698892 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.011591 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011591 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.007237 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007237 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.013048 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.013048 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.009226 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009226 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.008071 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008071 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.007839 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007839 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.021456 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021456 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.015265 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015265 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.016868 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.012987 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.006249 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007714 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.012987 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016868 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007714 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.006249 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013688 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013688 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006618 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006618 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.014864 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011945 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.008890 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.010632 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.006909 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.017993 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.020484 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.007839 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.006909 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.011178 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.020484 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.017993 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.007839 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.011178 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.011945 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014864 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010632 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008890 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.005434 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011218 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009880 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.006178 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009880 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011415 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011548 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011415 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007759 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.009577 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.006960 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007177 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006869 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007177 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006869 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007623 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007855 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.008642 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007855 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.008634 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.007362 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.006718 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.007188 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.007044 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.008634 | | 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.005901 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006833 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005901 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006833 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005434 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011218 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | 0.006178 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009880 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009880 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011548 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011415 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011415 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007759 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007177 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006869 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009577 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006960 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007177 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006869 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007623 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.008642 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007855 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007855 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.005901 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.007362 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.007188 | | 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.005901 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.006718 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007044 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006833 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.008634 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008634 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006833 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.013613 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.009539 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006909 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.007045 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.006174 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015727 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.007839 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013613 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.018218 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.025363 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.006909 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.018188 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018218 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015727 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.018188 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.025363 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009539 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007045 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006174 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198233 Printed all double excitations greater than 0.005306 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 2.037199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1043560703 30.0510573343 2 1.1412152650 31.0540470428 3 1.9117324082 52.0208850661 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.152301077651600 @@ 8 2 -197.115441882957953 @@ 8 3 -196.344924739781192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4515 % Double Excitation Contribution (+/-): 0.1395 % / 0.4089 % ||T1||/||T2|| : 13.4658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701542 | | 3 6 | 1 1 | 10 | | 0.701542 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005750 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.005750 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003421 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.003421 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006423 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006423 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003566 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004423 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003566 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004423 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004028 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004028 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.003889 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.003889 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010753 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.010753 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006981 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007121 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.006981 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007121 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008338 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006222 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003809 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003989 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004312 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006222 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008338 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003989 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006935 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006935 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003746 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003746 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007276 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005466 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005892 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004005 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004375 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005138 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006042 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009324 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006738 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004931 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.009324 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006042 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004931 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010548 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.006738 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005466 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005892 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005451 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007276 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005138 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004005 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003051 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003679 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004018 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010382 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005492 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004969 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005855 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004729 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003089 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005684 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.007372 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.005321 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.004339 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004218 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003813 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003212 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003492 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003616 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003494 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003793 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003756 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004298 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004007 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003079 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003602 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003398 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003498 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003579 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005289 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004343 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003432 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003051 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.003679 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004018 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010382 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005492 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005855 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004729 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004969 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007372 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005321 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004339 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004218 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003089 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005684 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003813 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003616 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003494 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003212 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003492 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003793 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004298 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004007 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003756 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003079 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.003602 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003498 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003398 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003579 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004343 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003432 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004312 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003809 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007167 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004820 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003468 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003734 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003192 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008181 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005451 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003916 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004375 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007167 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005932 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013337 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003468 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010548 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008980 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005932 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008181 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008980 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013337 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.004820 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003734 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003192 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.002962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3652 % Double Excitation Contribution (+/-): 0.1696 % / 0.4652 % ||T1||/||T2|| : 12.5110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.702828 | | 3 6 | 1 1 | 10 | | 0.702829 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005838 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.005838 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003658 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.003658 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006498 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006498 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003779 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004716 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003779 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004716 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004101 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.004101 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.004027 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.004028 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010974 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.010974 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007350 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007576 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007350 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007576 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008670 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006426 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003765 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004177 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004518 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006426 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008670 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004177 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007247 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007247 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004046 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004046 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007412 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005857 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005916 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004251 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.005232 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005754 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003498 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006842 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.011754 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.003944 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007159 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003498 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011754 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.006842 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.003944 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011331 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007159 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005857 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005916 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005588 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007412 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005754 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.004251 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003850 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004002 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010556 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005657 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004944 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005950 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004944 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004390 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.007955 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005571 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004676 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004390 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003859 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003197 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003565 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003601 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003898 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004182 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003898 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.007490 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.006993 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006630 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.005356 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.008132 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.006629 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.007530 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.006516 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.003850 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.004002 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.010555 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005657 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005950 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004944 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004944 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007955 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005571 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004676 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004390 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004390 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003859 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | 0.003197 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003565 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | -0.003601 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004182 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003898 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003898 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.006993 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.006629 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.005356 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.006516 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.004518 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003765 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007251 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004751 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003498 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003771 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003210 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010753 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005588 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003944 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.005232 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.007251 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005841 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013753 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003498 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011332 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008446 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005841 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010753 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.008446 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013753 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.004751 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003771 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | 0.003210 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.003944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.003187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.0209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1131 % Double Excitation Contribution (+/-): 0.0901 % / 99.7968 % ||T1||/||T2|| : 0.0336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.013421 | | 3 6 | 1 1 | 10 | | 0.013425 | | 6 3 | 1 1 | 6 | | -0.019622 | | 7 2 | 1 1 | 4 | | -0.019625 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.691328 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.691363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.006726 Printed all double excitations greater than 0.199887 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= 1.911732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.104311 30.049841 2 1.141171 31.052830 3 1.916357 52.146715 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= 1.916357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.104315 30.049929 2 1.141174 31.052927 3 1.916192 52.142226 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= 1.916192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.104314 30.049926 2 1.141174 31.052924 3 1.916197 52.142386 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.340459668325394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4526 % Double Excitation Contribution (+/-): 0.1392 % / 0.4082 % ||T1||/||T2|| : 13.4792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701549 | | 3 6 | 1 1 | 10 | | 0.701548 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005745 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.005745 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003415 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.003415 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006419 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006419 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003564 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004419 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003564 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004419 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004027 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004027 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.003883 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.003883 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010744 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.010744 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006971 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007111 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.006971 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007111 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008330 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006215 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003804 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003980 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004302 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006215 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008330 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003980 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006928 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006928 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003739 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003739 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007272 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005462 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005888 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004001 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004371 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005134 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006032 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009312 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006723 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004918 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.009312 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006032 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004918 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010526 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.006723 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005462 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005888 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005448 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007272 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005134 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004001 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003047 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003672 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004016 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010371 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005490 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004967 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005848 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004727 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003089 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005683 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.007361 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.005314 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.004334 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004217 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003812 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003207 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003490 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003615 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003493 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003788 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003754 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004290 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004005 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003078 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003582 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003395 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003485 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003575 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005287 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004341 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003431 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003047 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.003672 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004016 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010371 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005490 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005848 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004727 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004967 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007361 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005314 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004334 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004217 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003089 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005683 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003812 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003615 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003493 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003207 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003490 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003788 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004290 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004005 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003754 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003078 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.003582 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003485 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003395 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003575 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004341 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003431 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004302 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003804 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007160 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004815 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003467 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003730 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003192 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008173 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005448 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003915 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004371 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007160 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005922 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013325 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003467 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010526 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008970 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005922 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008173 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008970 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013325 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.004815 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003730 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003192 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.002959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3666 % Double Excitation Contribution (+/-): 0.1691 % / 0.4643 % ||T1||/||T2|| : 12.5251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.702837 | | 3 6 | 1 1 | 10 | | 0.702838 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005831 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.005831 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003651 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.003651 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006494 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006494 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003776 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004712 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003776 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004712 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004100 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.004100 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.004022 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.004022 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010963 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.010963 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007339 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007566 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007339 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007566 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008662 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006419 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003760 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004169 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004506 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006419 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008662 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004169 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007239 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007239 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004039 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004039 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007407 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005853 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005911 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004246 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.005227 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005749 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003497 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006830 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.011740 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.003942 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007139 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003497 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011740 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.006830 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.003942 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011307 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007139 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005853 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005911 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005585 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007407 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005749 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.004246 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003844 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003999 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010544 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005655 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004942 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005942 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004942 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004389 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.007943 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005564 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004673 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004389 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003857 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003192 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003563 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003592 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003897 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004173 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003897 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.007472 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.006971 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006623 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.005352 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.008109 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.006613 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.007522 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.006510 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.003844 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003999 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.010544 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005655 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005942 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004942 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004942 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007943 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005564 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004673 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004389 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004389 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003857 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | 0.003192 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003563 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | -0.003592 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004173 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003897 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003897 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.006971 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.006612 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.005352 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.006510 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.004506 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003760 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007243 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004746 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003497 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003767 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003210 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010742 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005585 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003942 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.005227 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.007243 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005831 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013738 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003497 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011307 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008437 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005831 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010742 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.008437 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013738 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.004746 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003767 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | 0.003210 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.003942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.1424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1192 % Double Excitation Contribution (+/-): 0.0907 % / 99.7902 % ||T1||/||T2|| : 0.0345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.013339 | | 3 6 | 1 1 | 10 | | 0.013343 | | 6 3 | 1 1 | 6 | | -0.020432 | | 7 2 | 1 1 | 4 | | -0.020435 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.690985 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.691051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.006904 Printed all double excitations greater than 0.199881 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= 1.141174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.104092 30.043869 2 1.140953 31.046914 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= 1.140953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.104092 30.043866 2 1.140953 31.046910 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.115704154501486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4586 % Double Excitation Contribution (+/-): 0.1376 % / 0.4038 % ||T1||/||T2|| : 13.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701587 | | 3 6 | 1 1 | 10 | | 0.701587 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005722 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.005722 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003386 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.003386 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006408 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006408 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003561 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004410 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003561 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004410 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004025 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004025 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.003843 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.003843 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010702 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.010702 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006928 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007072 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.006928 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007072 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008297 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006185 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003779 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003938 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004257 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006185 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008297 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003938 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006898 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006898 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003708 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003708 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007258 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005449 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005874 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003993 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004358 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005122 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.005972 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009241 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006615 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004834 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.009241 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005972 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004834 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010377 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.006615 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005449 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005874 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005442 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007258 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005122 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003993 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003032 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003630 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004010 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010321 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005482 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004961 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005817 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004719 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003088 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005677 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.007275 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.005270 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.004306 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004212 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003804 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003166 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003482 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003609 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003487 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003749 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003748 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004245 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003998 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003074 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003491 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003361 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003408 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003545 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005280 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004333 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003426 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003032 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.003630 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004010 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010321 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005482 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005817 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004719 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004961 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007275 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005270 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004306 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004212 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003088 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005677 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003804 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003609 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003487 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003166 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003482 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003749 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004245 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003998 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003748 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003074 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.003491 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003408 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003361 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003545 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004333 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003426 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004257 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003779 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007122 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004792 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003460 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003707 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003194 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008123 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005442 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003909 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004358 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007122 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005872 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013229 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003460 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010377 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008905 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005872 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008123 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008905 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013229 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.004792 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003707 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003194 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3752 % Double Excitation Contribution (+/-): 0.1664 % / 0.4583 % ||T1||/||T2|| : 12.6119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.702880 | | 3 6 | 1 1 | 10 | | 0.702880 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005808 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.005808 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003620 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.003620 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006482 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006482 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003773 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004702 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003773 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004702 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004098 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.004098 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.003979 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.003979 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010920 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.010920 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007294 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007525 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007294 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007525 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008629 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006388 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003736 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004125 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004458 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006388 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008629 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004125 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007207 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007207 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004006 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004006 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007392 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005839 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005898 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004239 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.005211 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005734 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003490 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006758 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.011655 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.003936 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007013 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003490 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011655 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.006758 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.003936 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011143 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007013 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005839 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005898 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005578 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007392 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005734 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.004239 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003801 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003995 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010491 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005647 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004935 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005908 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004935 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004386 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.007848 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005521 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004647 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004386 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003849 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003558 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003514 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003894 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004121 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003894 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.007235 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.006732 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006556 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.005309 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.007894 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.006417 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.007459 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.006452 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.003801 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003995 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.010491 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005647 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005908 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004935 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004935 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007848 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005521 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004647 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004386 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004386 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003849 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003558 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | -0.003514 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004121 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003894 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003894 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.006732 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.006417 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.005309 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.006452 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.004458 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003736 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007201 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004722 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003490 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003745 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003211 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010680 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005578 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003936 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.005211 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.007201 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005784 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013631 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003490 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011143 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008376 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005784 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010680 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.008376 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013631 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.004722 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003745 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | 0.003211 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.003936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.003162 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.104092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.104074 30.043376 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.152583355013206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4586 % Double Excitation Contribution (+/-): 0.1376 % / 0.4038 % ||T1||/||T2|| : 13.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701587 | | 3 6 | 1 1 | 10 | | 0.701587 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005722 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.005722 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003386 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.003386 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006408 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006408 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003561 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004410 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003561 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004410 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004025 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004025 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.003843 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.003843 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010702 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.010702 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006928 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007072 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.006928 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007072 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008297 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006185 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003779 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003938 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004257 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006185 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008297 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003938 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006898 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006898 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003708 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003708 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007258 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005449 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005874 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003993 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004358 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005122 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.005972 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009241 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006615 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004834 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.009241 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005972 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004834 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010377 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.006615 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005449 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005874 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005442 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007258 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005122 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003993 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003032 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003630 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004010 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010321 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005482 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004961 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005817 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004719 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003088 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005677 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.007275 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.005270 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.004306 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004212 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003804 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003166 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003482 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003609 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003487 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003749 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003748 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004245 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003998 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003074 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003491 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003361 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003408 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003545 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005280 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004333 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003426 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003032 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.003630 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004010 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010321 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005482 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005817 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004719 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004961 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007275 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005270 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004306 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004212 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003088 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005677 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003804 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003609 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003487 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003166 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003482 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003749 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004245 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003998 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003748 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003074 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.003491 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003408 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003361 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003545 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004333 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003426 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004257 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003779 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007122 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004792 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003460 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003707 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003194 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008123 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005442 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003909 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004358 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007122 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005872 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013229 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003460 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010377 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008905 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005872 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008123 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008905 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013229 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.004792 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003707 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003194 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002943 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.8968957986 Total MP2 energy: -198.2446505017 Total CC2 energy: -198.2455631058 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3964745 | 38.00000 | 306490.723 | 98.74 | | ^1Ag | 2 | 1.5151514 | 41.22937 | 332537.284 | 97.83 | | ^1Ag | 3 | 1.6280549 | 44.30163 | 357316.749 | 97.05 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2732670 | 34.64736 | 279449.794 | 99.69 | | ^3Ag | 2 | 1.3432412 | 36.55145 | 294807.361 | 99.58 | | ^3Ag | 3 | 1.5256795 | 41.51585 | 334847.940 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7949203 | 21.63088 | 174464.828 | 97.96 | | ^1B3u | 2 | 1.4209161 | 38.66509 | 311855.038 | 98.09 | | ^1B3u | 3 | 1.7249849 | 46.93923 | 378590.421 | 98.36 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7450793 | 20.27464 | 163526.007 | 99.34 | | ^3B3u | 2 | 1.3660315 | 37.17161 | 299809.258 | 99.36 | | ^3B3u | 3 | 1.6907004 | 46.00630 | 371065.848 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7949203 | 21.63088 | 174464.828 | 97.96 | | ^1B2u | 2 | 1.4209161 | 38.66509 | 311855.038 | 98.09 | | ^1B2u | 3 | 1.7249849 | 46.93923 | 378590.421 | 98.36 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7450793 | 20.27464 | 163526.007 | 99.34 | | ^3B2u | 2 | 1.3660315 | 37.17161 | 299809.258 | 99.36 | | ^3B2u | 3 | 1.6907004 | 46.00630 | 371065.848 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3844868 | 37.67380 | 303859.720 | 98.67 | | ^1B1g | 2 | 1.3964744 | 38.00000 | 306490.691 | 98.56 | | ^1B1g | 3 | 1.8179674 | 49.46941 | 398997.728 | 97.28 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3432412 | 36.55145 | 294807.358 | 99.58 | | ^3B1g | 2 | 1.3852614 | 37.69488 | 304029.742 | 99.51 | | ^3B1g | 3 | 1.7921348 | 48.76647 | 393328.111 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.1433699 | 31.11268 | 250940.681 | 98.61 | | ^1B1u | 2 | 1.2406250 | 33.75912 | 272285.707 | 98.36 | | ^1B1u | 3 | 1.3553449 | 36.88081 | 297463.809 | 97.70 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.0539225 | 28.67869 | 231309.242 | 99.61 | | ^3B1u | 2 | 1.1050348 | 30.06953 | 242527.094 | 99.54 | | ^3B1u | 3 | 1.2989192 | 35.34539 | 285079.820 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1121282 | 30.26255 | 244083.921 | 98.28 | | ^1B2g | 2 | 1.3738685 | 37.38486 | 301529.284 | 98.27 | | ^1B2g | 3 | 1.4711099 | 40.03094 | 322871.296 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1028652 | 30.01049 | 242050.921 | 99.48 | | ^3B2g | 2 | 1.3133418 | 35.73785 | 288245.207 | 99.46 | | ^3B2g | 3 | 1.4402819 | 39.19206 | 316105.332 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1121282 | 30.26255 | 244083.921 | 98.28 | | ^1B3g | 2 | 1.3738685 | 37.38486 | 301529.284 | 98.27 | | ^1B3g | 3 | 1.4711099 | 40.03094 | 322871.296 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1028652 | 30.01049 | 242050.921 | 99.48 | | ^3B3g | 2 | 1.3133418 | 35.73785 | 288245.207 | 99.46 | | ^3B3g | 3 | 1.4402819 | 39.19206 | 316105.332 | 98.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1412918 | 31.05613 | 250484.584 | 98.64 | | ^1Au | 2 | 1.1433699 | 31.11268 | 250940.687 | 98.61 | | ^1Au | 3 | 2.0693186 | 56.30902 | 454162.939 | 97.26 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1050347 | 30.06953 | 242527.091 | 99.54 | | ^3Au | 2 | 1.1427045 | 31.09457 | 250794.639 | 99.49 | | ^3Au | 3 | 2.0434804 | 55.60593 | 448492.094 | 99.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.8490886075 2 ^1Ag -196.7304117412 3 ^1Ag -196.6175081886 1 ^3Ag -196.9722961484 2 ^3Ag -196.9023219213 3 ^3Ag -196.7198836197 1 ^1B3u -197.4506428508 2 ^1B3u -196.8246469895 3 ^1B3u -196.5205782098 1 ^3B3u -197.5004837869 2 ^3B3u -196.8795316031 3 ^3B3u -196.5548626874 1 ^1B2u -197.4506428508 2 ^1B2u -196.8246469895 3 ^1B2u -196.5205782098 1 ^3B2u -197.5004837869 2 ^3B2u -196.8795316031 3 ^3B2u -196.5548626874 1 ^1B1g -196.8610763369 2 ^1B1g -196.8490887511 3 ^1B1g -196.4275956736 1 ^3B1g -196.9023219359 2 ^3B1g -196.8603016616 3 ^3B1g -196.4534283513 1 ^1B1u -197.1021932238 2 ^1B1u -197.0049381306 3 ^1B1u -196.8902182531 1 ^3B1u -197.1916406404 2 ^3B1u -197.1405283472 3 ^3B1u -196.9466438614 1 ^1B2g -197.1334349233 2 ^1B2g -196.8716945871 3 ^1B2g -196.7744532218 1 ^3B2g -197.1426979491 2 ^3B2g -196.9322212953 3 ^3B2g -196.8052812248 1 ^1B3g -197.1334349233 2 ^1B3g -196.8716945871 3 ^1B3g -196.7744532218 1 ^3B3g -197.1426979491 2 ^3B3g -196.9322212953 3 ^3B3g -196.8052812248 1 ^1Au -197.1042713555 2 ^1Au -197.1021931987 3 ^1Au -196.1762444763 1 ^3Au -197.1405283597 2 ^3Au -197.1028586412 3 ^3Au -196.2020827487 Total SCF energy: -197.8968957986 Total RSTAR energy: -198.2455631058 Total CCSD energy: -198.2530905898 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3933909 | 37.91609 | 305813.946 | 98.36 | | ^1Ag | 2 | 1.5070860 | 41.00990 | 330767.149 | 96.30 | | ^1Ag | 3 | 1.6195777 | 44.07095 | 355456.206 | 94.86 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2703874 | 34.56900 | 278817.806 | 99.67 | | ^3Ag | 2 | 1.3408776 | 36.48714 | 294288.610 | 99.54 | | ^3Ag | 3 | 1.5189074 | 41.33157 | 333361.636 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7962688 | 21.66758 | 174760.793 | 97.67 | | ^1B3u | 2 | 1.4170866 | 38.56089 | 311014.564 | 97.38 | | ^1B3u | 3 | 1.7192047 | 46.78194 | 377321.807 | 97.84 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7461614 | 20.30408 | 163763.497 | 99.32 | | ^3B3u | 2 | 1.3601791 | 37.01236 | 298524.801 | 99.18 | | ^3B3u | 3 | 1.6849334 | 45.84937 | 369800.126 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7962688 | 21.66758 | 174760.793 | 97.67 | | ^1B2u | 2 | 1.4170866 | 38.56089 | 311014.564 | 97.38 | | ^1B2u | 3 | 1.7192047 | 46.78194 | 377321.807 | 97.84 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7461614 | 20.30408 | 163763.497 | 99.32 | | ^3B2u | 2 | 1.3601791 | 37.01236 | 298524.801 | 99.18 | | ^3B2u | 3 | 1.6849334 | 45.84937 | 369800.126 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3822682 | 37.61343 | 303372.793 | 98.38 | | ^1B1g | 2 | 1.3933902 | 37.91608 | 305813.804 | 98.10 | | ^1B1g | 3 | 1.8102131 | 49.25840 | 397295.844 | 92.72 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3408768 | 36.48711 | 294288.431 | 99.54 | | ^3B1g | 2 | 1.3813452 | 37.58831 | 303170.221 | 99.41 | | ^3B1g | 3 | 1.7884638 | 48.66657 | 392522.422 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.1413985 | 31.05903 | 250508.015 | 98.28 | | ^1B1u | 2 | 1.2399823 | 33.74163 | 272144.645 | 98.06 | | ^1B1u | 3 | 1.3568359 | 36.92138 | 297791.063 | 97.38 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.0513205 | 28.60789 | 230738.183 | 99.58 | | ^3B1u | 2 | 1.1031473 | 30.01817 | 242112.851 | 99.49 | | ^3B1u | 3 | 1.2989783 | 35.34700 | 285092.781 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1062163 | 30.10168 | 242786.402 | 97.57 | | ^1B2g | 2 | 1.3701408 | 37.28343 | 300711.144 | 97.73 | | ^1B2g | 3 | 1.4695894 | 39.98956 | 322537.583 | 95.63 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.0982027 | 29.88362 | 241027.640 | 99.38 | | ^3B2g | 2 | 1.3094964 | 35.63321 | 287401.228 | 99.32 | | ^3B2g | 3 | 1.4395572 | 39.17234 | 315946.286 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1062163 | 30.10168 | 242786.402 | 97.57 | | ^1B3g | 2 | 1.3701408 | 37.28343 | 300711.144 | 97.73 | | ^1B3g | 3 | 1.4695894 | 39.98956 | 322537.583 | 95.63 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.0982027 | 29.88362 | 241027.640 | 99.38 | | ^3B3g | 2 | 1.3094964 | 35.63321 | 287401.228 | 99.32 | | ^3B3g | 3 | 1.4395572 | 39.17234 | 315946.286 | 98.73 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1390486 | 30.99509 | 249992.272 | 98.34 | | ^1Au | 2 | 1.1413985 | 31.05903 | 250508.015 | 98.28 | | ^1Au | 3 | 2.0622897 | 56.11776 | 452620.273 | 95.87 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1031474 | 30.01817 | 242112.864 | 99.49 | | ^3Au | 2 | 1.1399380 | 31.01929 | 250187.476 | 99.42 | | ^3Au | 3 | 2.0371993 | 55.43501 | 447113.551 | 98.65 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.8596997162 2 ^1Ag -196.7460045563 3 ^1Ag -196.6335129329 1 ^3Ag -196.9827031795 2 ^3Ag -196.9122130094 3 ^3Ag -196.7341832028 1 ^1B3u -197.4568218199 2 ^1B3u -196.8360039569 3 ^1B3u -196.5338859234 1 ^3B3u -197.5069291894 2 ^3B3u -196.8929115009 3 ^3B3u -196.5681572247 1 ^1B2u -197.4568218199 2 ^1B2u -196.8360039569 3 ^1B2u -196.5338859234 1 ^3B2u -197.5069291894 2 ^3B2u -196.8929115009 3 ^3B2u -196.5681572247 1 ^1B1g -196.8708224248 2 ^1B1g -196.8597003600 3 ^1B1g -196.4428775154 1 ^3B1g -196.9122138240 2 ^3B1g -196.8717454128 3 ^3B1g -196.4646268230 1 ^1B1u -197.1116920804 2 ^1B1u -197.0131083390 3 ^1B1u -196.8962546600 1 ^3B1u -197.2017700647 2 ^3B1u -197.1499432599 3 ^3B1u -196.9541122883 1 ^1B2g -197.1468743383 2 ^1B2g -196.8829497925 3 ^1B2g -196.7835012153 1 ^3B2g -197.1548878488 2 ^3B2g -196.9435942301 3 ^3B2g -196.8135333735 1 ^1B3g -197.1468743383 2 ^1B3g -196.8829497925 3 ^1B3g -196.7835012153 1 ^3B3g -197.1548878488 2 ^3B3g -196.9435942301 3 ^3B3g -196.8135333735 1 ^1Au -197.1140419765 2 ^1Au -197.1116920807 3 ^1Au -196.1908008666 1 ^3Au -197.1499432002 2 ^3Au -197.1131525621 3 ^3Au -196.2158913361 Total SCF energy: -197.8968957986 Total RSTAR energy: -198.2530905898 Total CC3 energy: -198.2566571480 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3941463 | 37.93665 | 305979.742 | 98.16 | | ^1Ag | 2 | 1.5048435 | 40.94887 | 330274.964 | 94.00 | | ^1Ag | 3 | 1.6124918 | 43.87813 | 353901.033 | 87.44 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2717666 | 34.60653 | 279120.498 | 99.65 | | ^3Ag | 2 | 1.3417556 | 36.51103 | 294481.312 | 99.51 | | ^3Ag | 3 | 1.5231839 | 41.44794 | 334300.217 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.8006177 | 21.78592 | 175715.270 | 97.44 | | ^1B3u | 2 | 1.4160455 | 38.53256 | 310786.070 | 97.04 | | ^1B3u | 3 | 1.7199187 | 46.80137 | 377478.520 | 97.65 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7505920 | 20.42465 | 164735.911 | 99.25 | | ^3B3u | 2 | 1.3590926 | 36.98279 | 298286.347 | 99.08 | | ^3B3u | 3 | 1.6856898 | 45.86995 | 369966.147 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.8006177 | 21.78592 | 175715.270 | 97.44 | | ^1B2u | 2 | 1.4160455 | 38.53256 | 310786.070 | 97.04 | | ^1B2u | 3 | 1.7199187 | 46.80137 | 377478.520 | 97.65 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7505920 | 20.42465 | 164735.911 | 99.25 | | ^3B2u | 2 | 1.3590926 | 36.98279 | 298286.347 | 99.08 | | ^3B2u | 3 | 1.6856898 | 45.86995 | 369966.147 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3832192 | 37.63931 | 303581.531 | 98.28 | | ^1B1g | 2 | 1.3941459 | 37.93664 | 305979.655 | 97.84 | | ^1B1g | 3 | 1.6619625 | 45.22430 | 364758.612 | 0.28 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3417530 | 36.51096 | 294480.749 | 99.51 | | ^3B1g | 2 | 1.3822552 | 37.61308 | 303369.956 | 99.32 | | ^3B1g | 3 | 1.6124858 | 43.87797 | 353899.733 | 1.42 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.1423360 | 31.08454 | 250713.777 | 98.16 | | ^1B1u | 2 | 1.2401963 | 33.74746 | 272191.630 | 97.91 | | ^1B1u | 3 | 1.3621780 | 37.06675 | 298963.517 | 97.07 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.0525630 | 28.64170 | 231010.869 | 99.55 | | ^3B1u | 2 | 1.1040847 | 30.04367 | 242318.580 | 99.46 | | ^3B1u | 3 | 1.3039959 | 35.48353 | 286194.014 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1088212 | 30.17256 | 243358.117 | 97.33 | | ^1B2g | 2 | 1.3718310 | 37.32942 | 301082.105 | 97.51 | | ^1B2g | 3 | 1.4744749 | 40.12250 | 323609.827 | 94.59 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1011263 | 29.96317 | 241669.278 | 99.32 | | ^3B2g | 2 | 1.3114997 | 35.68772 | 287840.902 | 99.24 | | ^3B2g | 3 | 1.4442394 | 39.29975 | 316973.899 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1088212 | 30.17256 | 243358.117 | 97.33 | | ^1B3g | 2 | 1.3718310 | 37.32942 | 301082.105 | 97.51 | | ^1B3g | 3 | 1.4744749 | 40.12250 | 323609.827 | 94.59 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1011263 | 29.96317 | 241669.278 | 99.32 | | ^3B3g | 2 | 1.3114997 | 35.68772 | 287840.902 | 99.24 | | ^3B3g | 3 | 1.4442394 | 39.29975 | 316973.899 | 98.45 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1400011 | 31.02101 | 250201.316 | 98.24 | | ^1Au | 2 | 1.1423331 | 31.08447 | 250713.143 | 98.16 | | ^1Au | 3 | 1.9281091 | 52.46652 | 423171.029 | 0.17 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1040738 | 30.04338 | 242316.186 | 99.46 | | ^3Au | 2 | 1.1409530 | 31.04691 | 250410.235 | 99.38 | | ^3Au | 3 | 1.9161975 | 52.14239 | 420556.732 | 0.12 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.8625108486 2 ^1Ag -196.7518136744 3 ^1Ag -196.6441653818 1 ^3Ag -196.9848905718 2 ^3Ag -196.9149015527 3 ^3Ag -196.7334732712 1 ^1B3u -197.4560394632 2 ^1B3u -196.8406116063 3 ^1B3u -196.5367384460 1 ^3B3u -197.5060651006 2 ^3B3u -196.8975645394 3 ^3B3u -196.5709673367 1 ^1B2u -197.4560394632 2 ^1B2u -196.8406116063 3 ^1B2u -196.5367384460 1 ^3B2u -197.5060651006 2 ^3B2u -196.8975645394 3 ^3B2u -196.5709673367 1 ^1B1g -196.8734379019 2 ^1B1g -196.8625112483 3 ^1B1g -196.5946946078 1 ^3B1g -196.9149041174 2 ^3B1g -196.8744019120 3 ^3B1g -196.6441713019 1 ^1B1u -197.1143211167 2 ^1B1u -197.0164608179 3 ^1B1u -196.8944791243 1 ^3B1u -197.2040941707 2 ^3B1u -197.1525724504 3 ^3B1u -196.9526612601 1 ^1B2g -197.1478359699 2 ^1B2g -196.8848261248 3 ^1B2g -196.7821822718 1 ^3B2g -197.1555308873 2 ^3B2g -196.9451574852 3 ^3B2g -196.8124177841 1 ^1B3g -197.1478359699 2 ^1B3g -196.8848261248 3 ^1B3g -196.7821822718 1 ^3B3g -197.1555308873 2 ^3B3g -196.9451574852 3 ^3B3g -196.8124177841 1 ^1Au -197.1166560626 2 ^1Au -197.1143240076 3 ^1Au -196.3285480510 1 ^3Au -197.1525833550 2 ^3Au -197.1157041545 3 ^3Au -196.3404596683 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1551.784 276.340 Date and time (Linux) : Wed Oct 9 09:47:29 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 minutes 52 seconds Total wall time used in DALTON: 4 minutes 36 seconds Date and time (Linux) : Wed Oct 9 09:47:29 2019 Host name : nazare077.cluster