************************************************************************ *************** 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 09:37:52 2019 Host name : nazare020.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 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 0.65000000 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 0.6500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000 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: 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.495480 0.000000 1.000000 0.000000 IC 4.495480 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 112419.36 MHz ( 3.749906 cm-1) @ Nuclear repulsion energy : 62.307692307692 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: 0.05 seconds Total wall time used in HERMIT: 0.03 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 -26.540400 -2.292514 -0.595222 Huckel EHT eigenvalues for symmetry : 2 -0.986717 Huckel EHT eigenvalues for symmetry : 3 -0.986717 Huckel EHT eigenvalues for symmetry : 5 -26.470129 -1.243635 -0.228500 Huckel EHT eigenvalues for symmetry : 6 -0.473283 Huckel EHT eigenvalues for symmetry : 7 -0.473283 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:37:52 2019 Host name : nazare020.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 -195.014219504 6.38D+00 -1.95D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.947353 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -196.198434774 1.52D+00 -1.18D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.935641 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -196.291938950 5.57D-01 -9.35D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.952859 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -196.302248332 6.01D-02 -1.03D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.947869 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -196.302508440 8.39D-03 -2.60D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948217 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -196.302512102 7.92D-04 -3.66D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948164 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -196.302512138 1.03D-04 -3.66D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948168 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -196.302512139 3.79D-06 -3.27D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948167 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -196.302512139 4.31D-07 -7.96D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -196.302512138648 4.31D-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 -26.46318706 -2.88992481 -1.10083311 1.11403220 1.52006873 3.19955765 5.08295314 7.71386653 2 B3u -1.39603601 1.12139362 3.73156196 3 B2u -1.39603601 1.12139362 3.73156196 4 B1g 3.19955765 5 B1u -26.44080049 -1.20958439 0.88097712 2.37629299 3.14585311 4.51801708 7.21696722 9.02057669 6 B2g -0.24711291 1.54673887 5.98040336 7 B3g -0.24711291 1.54673887 5.98040336 8 Au 4.51801708 E(LUMO) : 0.88097712 au (symmetry 5) - E(HOMO) : -0.24711291 au (symmetry 7) ------------------------------------------ gap : 1.12809003 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -196.302512138648 @ Nuclear repulsion: 62.307692307692 @ Electronic energy: -258.610204446340 @ Final gradient norm: 0.000000431061 Date and time (Linux) : Wed Oct 9 09:37:52 2019 Host name : nazare020.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 0.7067 -0.0394 0.0003 0.1326 0.3596 -0.0000 0.3188 2 F :s 0.0068 0.6348 0.2487 0.4696 1.5373 -0.0000 0.6287 3 F :s -0.0020 -0.2351 0.2176 -0.2000 -1.9071 0.0000 -0.7693 4 F :pz -0.0054 -0.4293 0.6613 -0.4546 0.4508 0.0000 -0.2933 5 F :pz 0.0036 0.1847 -0.1560 1.3537 -0.3220 -0.0000 0.7434 6 F :dxx -0.0014 -0.0123 0.0100 0.0047 0.0860 -0.3162 0.3631 7 F :dyy -0.0014 -0.0123 0.0100 0.0047 0.0860 0.3162 0.3631 8 F :dzz -0.0001 0.0276 -0.0265 0.0300 0.1141 -0.0000 -0.3750 Orbital 8 1 F :s 0.6334 2 F :s 3.5484 3 F :s -1.4359 4 F :pz -0.1035 5 F :pz 0.1229 6 F :dxx -0.4901 7 F :dyy -0.4901 8 F :dzz -0.7773 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7212 -0.7518 0.4700 2 F :px -0.1731 0.9554 -0.3124 3 F :dxz -0.0508 0.0738 0.6099 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7212 -0.7518 0.4700 2 F :py -0.1731 0.9554 -0.3124 3 F :dyz -0.0508 0.0738 0.6099 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6324 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7111 -0.0061 0.0654 0.3254 0.6139 -0.0000 0.8000 2 F :s 0.0145 0.6095 -0.1585 0.9462 2.5583 -0.0000 3.1788 3 F :s -0.0078 0.2302 -5.5471 -5.3081 -9.4411 0.0000 0.1105 4 F :pz -0.0108 0.3539 -0.0845 1.0018 -0.2463 0.0000 -2.2758 5 F :pz 0.0053 -0.1086 2.8797 0.9939 2.9831 -0.0000 0.3043 6 F :dxx -0.0010 0.0063 0.0181 -0.0151 0.1614 -0.4083 -0.3953 7 F :dyy -0.0010 0.0063 0.0181 -0.0151 0.1614 0.4083 -0.3953 8 F :dzz 0.0011 -0.0145 0.0039 0.2145 -0.1128 -0.0000 0.5634 Orbital 8 1 F :s -0.3244 2 F :s 0.5610 3 F :s 5.0712 4 F :pz 1.1693 5 F :pz -2.1359 6 F :dxx -0.6151 7 F :dyy -0.6151 8 F :dzz -0.8739 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7957 -0.9517 -0.7865 2 F :px 0.3133 1.8486 -0.0803 3 F :dxz 0.0145 -0.0710 1.2368 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7957 -0.9517 -0.7865 2 F :py 0.3133 1.8486 -0.0803 3 F :dyz 0.0145 -0.0710 1.2368 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.8166 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 09:37:52 2019 Host name : nazare020.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 : -196.6379734226818243 Iter. 1: Coupled cluster CC2 energy : -196.6378649755846482 Iter. 2: Coupled cluster CC2 energy : -196.6388962919466792 Iter. 3: Coupled cluster CC2 energy : -196.6389752526283132 Iter. 4: Coupled cluster CC2 energy : -196.6389730127005180 Iter. 5: Coupled cluster CC2 energy : -196.6389731309622846 Iter. 6: Coupled cluster CC2 energy : -196.6389731392916360 CC2 energy converged to within 0.10D-07 is -196.638973139292 Final 2-norm of the CC vector function: 5.37169862D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.3025121386 Total MP2 energy: -196.6379734227 Total CC2 energy: -196.6389731393 +--------------------------------------------+ ! 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. 34 Start vector guessed from diagonal ... selected element no. 32 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 1.2858978362 34.9910600752 2 1.4443018318 39.3014520593 3 1.6273945254 44.2836576930 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.353075303106976 @@ 1 2 -195.194671307527045 @@ 1 3 -195.011578613849196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.9911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0860 % Double Excitation Contribution : 0.9140 % ||T1||/||T2|| : 10.4119 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 | | -0.702294 | | 7 7 | 1 1 | 34 | | 0.702294 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 32 11 | 507 | 0.006113 | | 6 1 6 1 | 1 2 1 3 | 32 12 | 508 | -0.008421 | | 7 1 7 1 | 1 1 1 3 | 34 11 | 572 | -0.006113 | | 7 1 7 1 | 1 2 1 3 | 34 12 | 573 | 0.008421 | | 6 2 6 2 | 1 1 1 1 | 32 16 | 512 | 0.011028 | | 6 2 6 2 | 2 1 1 1 | 33 16 | 544 | -0.004279 | | 7 2 7 2 | 1 1 1 1 | 34 16 | 577 | -0.006307 | | 7 2 7 2 | 2 1 1 1 | 35 16 | 611 | 0.003891 | | 6 3 6 3 | 1 1 1 1 | 32 18 | 514 | 0.006307 | | 6 3 6 3 | 2 1 1 1 | 33 18 | 546 | -0.003891 | | 7 3 7 3 | 1 1 1 1 | 34 18 | 579 | -0.011028 | | 7 3 7 3 | 2 1 1 1 | 35 18 | 613 | 0.004279 | | 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.009822 | | 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.009822 | | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.018657 | | 6 6 6 6 | 2 1 1 1 | 33 32 | 560 | -0.005658 | | 7 6 7 6 | 2 1 1 1 | 35 32 | 627 | 0.004313 | | 7 6 7 6 | 1 2 1 1 | 34 33 | 594 | -0.004313 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.018657 | | 7 7 7 7 | 2 1 1 1 | 35 34 | 629 | 0.005658 | | 6 2 5 1 | 1 2 2 3 | 15 6 | 741 | -0.009052 | | 5 2 6 1 | 1 1 1 3 | 17 5 | 771 | 0.004561 | | 5 2 6 1 | 1 2 1 3 | 17 6 | 772 | 0.004570 | | 5 2 6 1 | 3 2 1 3 | 19 6 | 807 | -0.004291 | | 6 1 5 2 | 1 1 2 1 | 15 7 | 742 | 0.004323 | | 6 1 5 2 | 1 3 2 1 | 15 9 | 744 | 0.008767 | | 5 1 6 2 | 1 3 1 1 | 17 9 | 775 | -0.004733 | | 5 1 6 2 | 3 3 1 1 | 19 9 | 810 | 0.006049 | | 6 4 5 3 | 1 1 2 1 | 15 12 | 747 | -0.008925 | | 5 4 6 3 | 1 1 1 1 | 17 12 | 778 | 0.004605 | | 5 4 6 3 | 3 1 1 1 | 19 12 | 813 | -0.005855 | | 6 6 5 5 | 1 1 2 2 | 15 15 | 750 | 0.003990 | | 5 6 6 5 | 1 1 1 2 | 17 15 | 781 | 0.006239 | | 5 6 6 5 | 2 1 1 2 | 18 15 | 798 | 0.004590 | | 5 6 6 5 | 4 1 1 2 | 20 15 | 835 | 0.006912 | | 8 6 7 5 | 1 1 1 2 | 23 15 | 898 | -0.010238 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.005536 | | 5 5 6 6 | 3 1 1 1 | 19 17 | 818 | 0.005485 | | 5 5 6 6 | 4 1 1 1 | 20 17 | 837 | -0.006226 | | 5 5 6 6 | 3 2 1 1 | 19 18 | 819 | 0.007001 | | 5 5 6 6 | 4 3 1 1 | 20 19 | 839 | 0.007126 | | 7 3 5 1 | 1 2 2 3 | 15 6 | 1017 | 0.009052 | | 5 3 7 1 | 1 1 1 3 | 18 5 | 1064 | -0.004561 | | 5 3 7 1 | 1 2 1 3 | 18 6 | 1065 | -0.004570 | | 5 3 7 1 | 3 2 1 3 | 20 6 | 1102 | 0.004291 | | 7 4 5 2 | 1 1 2 1 | 15 7 | 1018 | 0.008925 | | 5 4 7 2 | 1 1 1 1 | 18 7 | 1066 | -0.004605 | | 5 4 7 2 | 3 1 1 1 | 20 7 | 1103 | 0.005855 | | 7 1 5 3 | 1 1 2 1 | 15 8 | 1019 | -0.004323 | | 7 1 5 3 | 1 3 2 1 | 15 10 | 1021 | 0.008767 | | 5 1 7 3 | 1 3 1 1 | 18 10 | 1069 | -0.004733 | | 5 1 7 3 | 3 3 1 1 | 20 10 | 1106 | 0.006049 | | 7 7 5 5 | 1 1 2 2 | 15 15 | 1026 | -0.003990 | | 8 7 6 5 | 1 1 1 2 | 17 15 | 1057 | 0.010238 | | 5 7 7 5 | 1 1 1 2 | 18 15 | 1074 | -0.006239 | | 5 7 7 5 | 2 1 1 2 | 19 15 | 1092 | -0.004590 | | 5 7 7 5 | 4 1 1 2 | 21 15 | 1131 | 0.006912 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.005536 | | 5 5 7 7 | 3 1 1 1 | 20 18 | 1114 | -0.005485 | | 5 5 7 7 | 4 1 1 1 | 21 18 | 1134 | -0.006226 | | 5 5 7 7 | 3 2 1 1 | 20 19 | 1115 | -0.007001 | | 5 5 7 7 | 4 3 1 1 | 21 20 | 1136 | 0.007126 | | 7 4 6 1 | 1 1 1 2 | 10 2 | 1229 | 0.004670 | | 7 4 6 1 | 1 1 1 3 | 10 3 | 1230 | 0.004516 | | 6 4 7 1 | 1 1 1 2 | 12 2 | 1250 | -0.004670 | | 6 4 7 1 | 1 1 1 3 | 12 3 | 1251 | -0.004516 | | 7 8 6 5 | 1 1 1 2 | 10 9 | 1236 | 0.005795 | | 6 8 7 5 | 1 1 1 2 | 12 9 | 1257 | -0.005795 | | 6 5 2 1 | 1 1 1 2 | 19 7 | 1451 | 0.004929 | | 6 5 2 1 | 1 2 1 2 | 19 8 | 1452 | 0.007363 | | 6 5 2 1 | 1 3 1 2 | 19 9 | 1453 | -0.008509 | | 6 5 2 1 | 1 5 1 2 | 19 11 | 1455 | -0.004217 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.005270 | | 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | -0.011470 | | 7 5 3 1 | 1 1 1 2 | 21 7 | 1490 | -0.004929 | | 7 5 3 1 | 1 2 1 2 | 21 8 | 1491 | -0.007363 | | 7 5 3 1 | 1 3 1 2 | 21 9 | 1492 | 0.008509 | | 7 5 3 1 | 1 5 1 2 | 21 11 | 1494 | 0.004217 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.005270 | | 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | 0.011470 | | 2 5 6 1 | 1 2 1 2 | 33 8 | 1809 | -0.005775 | | 2 5 6 1 | 1 3 1 2 | 33 9 | 1810 | 0.005741 | | 2 5 6 1 | 1 2 1 3 | 33 14 | 1815 | 0.009010 | | 2 5 6 1 | 2 2 1 3 | 34 14 | 1848 | -0.004441 | | 3 5 7 1 | 1 2 1 2 | 35 8 | 1876 | 0.005775 | | 3 5 7 1 | 1 3 1 2 | 35 9 | 1877 | -0.005741 | | 3 5 7 1 | 1 2 1 3 | 35 14 | 1882 | -0.009010 | | 3 5 7 1 | 2 2 1 3 | 36 14 | 1917 | 0.004441 | | 6 6 2 2 | 1 1 1 1 | 19 19 | 1463 | 0.015547 | | 1 6 5 2 | 2 1 2 1 | 29 19 | 1698 | -0.012280 | | 2 6 6 2 | 2 1 1 1 | 34 19 | 1853 | -0.010077 | | 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.017528 | | 3 6 7 2 | 2 1 1 1 | 36 19 | 1922 | -0.015247 | | 7 7 3 3 | 1 1 1 1 | 21 21 | 1504 | -0.015547 | | 1 7 5 3 | 2 1 2 1 | 29 21 | 1700 | 0.012280 | | 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | -0.017528 | | 2 7 6 3 | 2 1 1 1 | 34 21 | 1855 | 0.015247 | | 3 7 7 3 | 2 1 1 1 | 36 21 | 1924 | 0.010077 | | 2 1 6 5 | 1 2 1 2 | 33 29 | 1830 | 0.008433 | | 2 1 6 5 | 2 2 1 2 | 34 29 | 1863 | -0.004690 | | 3 1 7 5 | 1 2 1 2 | 35 29 | 1897 | -0.008433 | | 3 1 7 5 | 2 2 1 2 | 36 29 | 1932 | 0.004690 | | 2 2 6 6 | 2 1 1 1 | 34 33 | 1867 | 0.014574 | | 2 2 6 6 | 2 2 1 1 | 34 34 | 1868 | -0.004666 | | 3 2 7 6 | 2 1 1 1 | 36 33 | 1936 | 0.007843 | | 3 2 7 6 | 1 2 1 1 | 35 34 | 1902 | -0.007843 | | 3 3 7 7 | 2 1 1 1 | 36 35 | 1938 | -0.014574 | | 3 3 7 7 | 2 2 1 1 | 36 36 | 1939 | 0.004666 | | 6 6 1 1 | 2 1 3 3 | 6 5 | 1959 | -0.003834 | | 2 6 5 1 | 2 1 2 3 | 17 5 | 2080 | -0.006619 | | 1 6 6 1 | 3 1 1 3 | 20 5 | 2134 | 0.004497 | | 4 6 7 1 | 1 1 1 2 | 23 3 | 2195 | -0.004563 | | 4 6 7 1 | 1 1 1 3 | 23 5 | 2197 | -0.006548 | | 1 2 6 5 | 2 2 1 2 | 19 17 | 2127 | -0.004375 | | 1 1 6 6 | 3 2 1 1 | 20 19 | 2148 | 0.006198 | | 7 7 1 1 | 2 1 3 3 | 6 5 | 2235 | 0.003834 | | 3 7 5 1 | 2 1 2 3 | 17 5 | 2356 | 0.006619 | | 4 7 6 1 | 1 1 1 2 | 18 3 | 2371 | 0.004563 | | 4 7 6 1 | 1 1 1 3 | 18 5 | 2373 | 0.006548 | | 1 7 7 1 | 3 1 1 3 | 21 5 | 2430 | 0.004497 | | 1 3 7 5 | 2 2 1 2 | 20 17 | 2422 | 0.004375 | | 1 1 7 7 | 3 2 1 1 | 21 20 | 2445 | 0.006198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.003824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.3015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4234 % Double Excitation Contribution : 1.5766 % ||T1||/||T2|| : 7.9010 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 | | -0.257674 | | 5 5 | 1 2 | 26 | | -0.410255 | | 6 6 | 1 1 | 32 | | 0.596566 | | 7 7 | 1 1 | 34 | | 0.596566 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | 593 | -0.027503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3559 % Double Excitation Contribution : 2.6441 % ||T1||/||T2|| : 6.0680 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 | | 0.214618 | | 2 2 | 1 1 | 16 | | -0.216401 | | 3 3 | 1 1 | 18 | | -0.216401 | | 5 5 | 1 2 | 26 | | 0.822315 | | 6 6 | 1 1 | 32 | | 0.277670 | | 7 7 | 1 1 | 34 | | 0.277670 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | -0.049397 | | 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.049397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197338 Printed all double excitations greater than 0.032521 -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 32 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 1.1712687891 31.8718450329 2 1.2329262077 33.5496287405 3 1.5043868768 40.9364493056 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.467704350208720 @@ 1 2 -195.406046931583518 @@ 1 3 -195.134586262470890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7439 % Double Excitation Contribution (+/-): 0.1083 % / 0.1478 % ||T1||/||T2|| : 19.7346 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 | | 0.681494 | | 7 7 | 1 1 | 34 | | 0.681494 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199744 Printed all double excitations greater than 0.010121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6742 % Double Excitation Contribution (+/-): 0.1020 % / 0.2239 % ||T1||/||T2|| : 17.4899 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 | | 0.700957 | | 7 7 | 1 1 | 34 | | -0.700957 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.014567 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (-) 1502 | -0.011971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199674 Printed all double excitations greater than 0.011417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3110 % Double Excitation Contribution (+/-): 0.2094 % / 0.4797 % ||T1||/||T2|| : 12.0054 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 | | 0.474955 | | 5 5 | 1 2 | 26 | | 0.843452 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.016991 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | -0.022544 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.016991 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | -0.022544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016602 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6930893568 18.8599207793 2 1.6766804809 45.6247967640 3 1.9378202875 52.7307723741 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.945883782506769 @@ 2 2 -194.962292658360553 @@ 2 3 -194.701152851753420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9557 % Double Excitation Contribution : 2.0443 % ||T1||/||T2|| : 6.9221 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 | | 0.988397 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.031794 | | 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.029240 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.047579 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.031800 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.060718 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.054351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.6248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3271 % Double Excitation Contribution : 1.6729 % ||T1||/||T2|| : 7.6665 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 | | 0.981597 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.031180 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.040003 | | 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.031044 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.035358 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.032723 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.032396 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.032560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1930 % Double Excitation Contribution : 2.8070 % ||T1||/||T2|| : 5.8843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.902308 | | 5 6 | 2 1 | 18 | | -0.392006 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 1 1 3 | 12 11 | 242 | -0.059794 | | 6 1 5 1 | 2 5 1 2 | 14 10 | 221 | -0.034575 | | 6 1 5 1 | 2 1 1 3 | 14 11 | 244 | -0.052442 | | 5 1 6 1 | 3 5 1 2 | 19 10 | 226 | -0.042010 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.038857 | | 5 1 2 5 | 4 1 1 2 | 10 28 | 1735 | -0.040153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197173 Printed all double excitations greater than 0.033508 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6600142045 17.9599001019 2 1.6383419703 44.5815528224 3 1.9094103568 51.9576988341 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.978958934819275 @@ 2 2 -195.000631168943784 @@ 2 3 -194.729562782466417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3321 % Double Excitation Contribution (+/-): 0.2140 % / 0.4538 % ||T1||/||T2|| : 12.1956 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 | | 0.993683 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.030009 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025258 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.026710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5005 % Double Excitation Contribution (+/-): 0.1363 % / 0.3631 % ||T1||/||T2|| : 14.1144 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 | | 0.976242 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.016191 | | 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.015151 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.015087 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.015806 | | 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.015426 | | 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.015697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.9577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3715 % Double Excitation Contribution (+/-): 0.1778 % / 0.4507 % ||T1||/||T2|| : 12.5746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.522679 | | 1 2 | 2 1 | 8 | | 0.200095 | | 5 6 | 2 1 | 18 | | 0.812944 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.018873 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.017532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015855 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6930893568 18.8599207793 2 1.6766804809 45.6247967640 3 1.9378202875 52.7307723741 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.945883782506769 @@ 3 2 -194.962292658360496 @@ 3 3 -194.701152851753420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9557 % Double Excitation Contribution : 2.0443 % ||T1||/||T2|| : 6.9221 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 | | 0.988397 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.054351 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.031800 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.060718 | | 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.029240 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.031794 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.047579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.6248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3271 % Double Excitation Contribution : 1.6729 % ||T1||/||T2|| : 7.6665 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 | | 0.981597 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.031044 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.040003 | | 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.031180 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.035358 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.032560 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.032396 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.032723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1930 % Double Excitation Contribution : 2.8070 % ||T1||/||T2|| : 5.8843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.902308 | | 5 7 | 2 1 | 19 | | -0.392006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 2 3 | 3 12 | 256 | -0.034575 | | 3 1 1 1 | 1 3 1 3 | 1 13 | 277 | -0.052442 | | 3 1 1 1 | 1 3 2 3 | 3 13 | 279 | -0.059794 | | 1 1 3 1 | 3 2 1 3 | 10 12 | 263 | -0.042010 | | 7 1 1 5 | 2 3 1 2 | 2 30 | 1773 | -0.040153 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.038857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197173 Printed all double excitations greater than 0.033508 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6600142045 17.9599001019 2 1.6383419703 44.5815528224 3 1.9094103568 51.9576988341 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.978958934819246 @@ 3 2 -195.000631168943727 @@ 3 3 -194.729562782466417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3321 % Double Excitation Contribution (+/-): 0.2140 % / 0.4538 % ||T1||/||T2|| : 12.1956 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 | | 0.993683 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.026710 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.030009 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5005 % Double Excitation Contribution (+/-): 0.1363 % / 0.3631 % ||T1||/||T2|| : 14.1144 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 | | 0.976242 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | 0.015151 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.016191 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.015087 | | 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.015697 | | 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.015426 | | 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.015806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.9577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3715 % Double Excitation Contribution (+/-): 0.1778 % / 0.4507 % ||T1||/||T2|| : 12.5746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.522679 | | 1 3 | 2 1 | 9 | | 0.200095 | | 5 7 | 2 1 | 19 | | 0.812944 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.017532 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.018873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015855 ******************************************************************************* -------------------------- 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.421 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2726048469 34.6293394372 2 1.2858978228 34.9910597113 3 1.9165958600 52.1532263223 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.366368292364911 @@ 4 2 -195.353075316479050 @@ 4 3 -194.722377279267306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9973 % Double Excitation Contribution : 1.0027 % ||T1||/||T2|| : 9.9361 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 | | -0.700967 | | 7 6 | 1 1 | 10 | | 0.700967 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.008995 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.004612 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.004550 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.004283 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.008911 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004307 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.008911 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.004713 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.004713 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006039 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006039 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.008995 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004307 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008911 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008911 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.006200 | | 5 6 7 5 | 1 1 1 2 | 18 15 | 340 | -0.004564 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010200 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.010200 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.004612 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004550 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.004283 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.004713 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.004713 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006039 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006039 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.010200 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.006200 | | 7 5 5 6 | 1 3 2 1 | 15 19 | 429 | 0.004564 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.010200 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006203 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.004138 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.006203 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007110 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.004138 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.006203 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006203 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007110 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007110 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007110 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.004653 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.004653 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.004494 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.004494 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.005772 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.006064 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.008369 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.004494 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.009749 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.004653 | | 3 5 2 5 | 1 4 1 2 | 4 29 | 897 | 0.004423 | | 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | 0.004510 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.009367 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005772 | | 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | 0.004938 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.006064 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.008369 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.007472 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.016665 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.004494 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004653 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.016665 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.007472 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.005772 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.009367 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.016665 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.016665 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.009749 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.005772 | | 2 7 3 7 | 2 1 1 1 | 7 34 | 965 | -0.004423 | | 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | -0.004938 | | 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | -0.004510 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006572 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.004542 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.004542 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.006520 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.006520 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006572 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.004352 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.004542 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.006520 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.004542 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.006520 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.004352 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.006160 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.006160 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.006160 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.006160 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1632 | 0.004149 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011947 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012110 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005226 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.011291 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.004852 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013821 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.008677 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012110 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.007240 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008378 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013821 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011947 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.008353 | | 4 5 5 1 | 1 3 2 3 | 9 15 | 1704 | -0.004149 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013639 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.004852 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013821 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.008353 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005226 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.007240 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008378 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013821 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013639 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.008677 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.011291 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.007999 | | 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | -0.004544 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.005562 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005511 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.009771 | | 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | 0.004183 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.005562 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.010095 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009875 | | 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | 0.004183 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.008632 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005511 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011094 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | 0.004422 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.008632 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.004670 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.010095 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.009771 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011094 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009875 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.007999 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.004422 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.004670 | | 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | 0.004544 | | 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | -0.004183 | | 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | -0.004183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.004005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9467 % Double Excitation Contribution : 1.0533 % ||T1||/||T2|| : 9.6922 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 | | 0.701800 | | 7 6 | 1 1 | 10 | | 0.701800 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.021317 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.021317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.1532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1436 % Double Excitation Contribution : 2.8564 % ||T1||/||T2|| : 5.8318 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 | | -0.695840 | | 3 2 | 1 1 | 4 | | -0.695840 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 1 1 3 | 7 11 | 666 | 0.035942 | | 4 2 1 2 | 1 2 1 1 | 1 17 | 738 | 0.035942 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.038928 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.038928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197123 Printed all double excitations greater than 0.033802 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2329260225 33.5496237017 2 1.2732612040 34.6471998208 3 1.8910763825 51.4588060143 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.406047116756696 @@ 4 2 -195.365711935324526 @@ 4 3 -194.747896756800600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6742 % Double Excitation Contribution (+/-): 0.1020 % / 0.2239 % ||T1||/||T2|| : 17.4899 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 | | 0.700957 | | 7 6 | 1 1 | 10 | | 0.700957 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004456 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.002736 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004607 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003076 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004404 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005267 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003053 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004304 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002350 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.002896 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003028 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004456 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005267 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003053 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004304 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.003076 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004404 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.003415 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003127 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.002849 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003410 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002631 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005033 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.002736 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004607 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002350 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003028 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.002896 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002631 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005033 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.003415 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003127 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.002849 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003410 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.002599 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003075 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003075 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003539 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.003098 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003539 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005301 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005560 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005560 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005301 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.002986 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002953 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004137 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.004807 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002313 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003788 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.004546 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006082 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002868 | | 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.002440 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.002986 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002953 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004137 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008392 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.003428 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.008590 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002313 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.005980 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008392 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.003428 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.004546 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006082 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005980 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.008590 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.004807 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003788 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002868 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002440 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003263 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003210 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003263 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003210 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003047 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002795 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003047 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005763 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005899 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002569 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.006058 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.005480 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.002364 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005187 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.004011 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.005899 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.002417 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003519 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | 0.002653 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004087 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006784 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005763 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.004814 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006986 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.002364 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006784 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.004814 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002569 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.002417 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.003519 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | 0.002653 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004087 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005187 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006986 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.004011 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.006058 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.005480 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004376 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003617 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.002600 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002555 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.004452 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002540 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.002600 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005501 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004250 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003989 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002555 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.003752 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005219 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.003989 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002296 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005501 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004452 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005219 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004250 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004376 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003617 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002296 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002540 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.003752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199674 Printed all double excitations greater than 0.002283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6366 % Double Excitation Contribution (+/-): 0.1108 % / 0.2526 % ||T1||/||T2|| : 16.5577 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 | | 0.703307 | | 7 6 | 1 1 | 10 | | -0.703307 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004524 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.002890 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005009 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003099 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004379 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005440 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003099 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004379 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002916 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.002916 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | 0.004524 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005440 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.003099 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004379 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | -0.003099 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | 0.004379 | | 7 6 5 5 | 1 1 2 2 | 15 15 | (-) 337 | -0.003987 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.003498 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003174 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.002898 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003454 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | 0.003454 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.002890 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.005009 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.002916 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.002916 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.003454 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.003498 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003174 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.002898 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003454 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (+) 431 | -0.004153 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002762 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.002739 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.002762 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.002739 | | 5 5 7 6 | 2 3 1 1 | 19 19 | (-) 433 | 0.003501 | | 5 5 7 6 | 1 4 1 1 | 18 20 | (+) 455 | -0.002977 | | 5 5 7 6 | 1 4 1 1 | 18 20 | (-) 455 | 0.003501 | | 5 5 7 6 | 2 4 1 1 | 19 20 | (-) 456 | -0.003067 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | 0.005679 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.005546 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | -0.002773 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005546 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.002773 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005679 | | 4 5 1 5 | 1 6 2 1 | 2 25 | (-) 843 | -0.002896 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.003043 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003001 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004199 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.004892 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003845 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | -0.004883 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | 0.006289 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002896 | | 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | 0.002691 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003043 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.003001 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004199 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.008827 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | -0.003566 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.011024 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.005700 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008827 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.003566 | | 6 5 7 5 | 2 5 1 1 | 13 24 | (-) 841 | 0.002896 | | 6 5 7 5 | 1 2 1 2 | 12 27 | (+) 879 | 0.002450 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.004883 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006289 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005700 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011024 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.004892 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003845 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002896 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (+) 981 | 0.002450 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002691 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | 0.003309 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003309 | | 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.002766 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | 0.005633 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006080 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.002623 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.006258 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.005669 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.002436 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005342 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.003369 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006080 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.002514 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003636 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | 0.002740 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004207 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.008537 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005633 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.005178 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007215 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.002436 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.008537 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | -0.005178 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002623 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.002514 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.003636 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | -0.002740 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004207 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005342 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | 0.007215 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | -0.003369 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.006258 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.005669 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004734 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.004028 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.002798 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002773 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | 0.004095 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | -0.002645 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.002798 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005904 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.004652 | | 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | 0.002577 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.004343 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002773 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.004545 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005896 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004343 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005904 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004095 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005896 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004652 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004734 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.004028 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002645 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004545 | | 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199636 Printed all double excitations greater than 0.002411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0997 % Double Excitation Contribution (+/-): 0.2411 % / 0.6592 % ||T1||/||T2|| : 10.4915 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 | | -0.699759 | | 3 2 | 1 1 | 4 | | -0.699759 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 55 | -0.004894 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 58 | 0.006228 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.004081 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003975 | | 5 2 7 1 | 3 1 1 2 | 20 3 | (-) 66 | -0.004032 | | 5 2 7 1 | 6 1 1 2 | 23 3 | (-) 69 | 0.003886 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.012486 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 141 | -0.006228 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 210 | -0.004894 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 193 | -0.004094 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 215 | -0.005803 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 215 | -0.004094 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004267 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004267 | | 3 5 1 6 | 1 1 2 1 | 3 17 | (-) 371 | -0.003886 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.004081 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003975 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.012486 | | 3 5 1 6 | 1 5 2 1 | 3 21 | (-) 463 | -0.004032 | | 4 1 1 1 | 1 1 1 3 | 1 11 | (+) 660 | 0.004864 | | 4 1 1 1 | 1 1 1 3 | 1 11 | (-) 660 | -0.007809 | | 4 1 1 1 | 1 1 3 3 | 3 11 | (-) 662 | 0.004324 | | 3 1 2 1 | 1 5 1 2 | 4 10 | (-) 650 | -0.010164 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005866 | | 3 1 2 1 | 1 5 1 3 | 4 15 | (+) 715 | 0.005447 | | 3 1 2 1 | 1 5 1 3 | 4 15 | (-) 715 | -0.006194 | | 3 1 2 1 | 2 5 1 3 | 5 15 | (-) 716 | 0.006545 | | 2 1 3 1 | 2 4 1 2 | 7 9 | (+) 640 | -0.004597 | | 2 1 3 1 | 1 5 1 2 | 6 10 | (-) 652 | -0.009201 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (-) 666 | -0.017952 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.015415 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (-) 668 | -0.015252 | | 8 1 5 1 | 1 5 2 3 | 9 15 | (-) 720 | -0.009201 | | 7 1 6 1 | 2 5 1 3 | 11 15 | (-) 722 | -0.010164 | | 6 1 7 1 | 1 4 1 2 | 12 9 | (+) 645 | 0.005447 | | 6 1 7 1 | 1 4 1 2 | 12 9 | (-) 645 | -0.006194 | | 6 1 7 1 | 2 4 1 2 | 13 9 | (-) 646 | 0.006545 | | 6 1 7 1 | 1 4 1 3 | 12 14 | (+) 710 | -0.004597 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (-) 738 | -0.017952 | | 2 2 3 2 | 1 1 1 1 | 6 16 | (+) 730 | 0.004864 | | 2 2 3 2 | 1 1 1 1 | 6 16 | (-) 730 | -0.007809 | | 8 2 5 2 | 1 1 1 1 | 8 16 | (-) 732 | 0.004324 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.015415 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (-) 736 | -0.015252 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005866 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005263 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.012080 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.012080 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005263 | | 1 2 7 5 | 2 1 1 2 | 20 16 | (-) 1349 | -0.003835 | | 3 1 5 6 | 1 4 2 1 | 16 21 | (-) 1460 | -0.003835 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005905 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.004327 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.004907 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.004630 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005105 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.004327 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.004722 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005905 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005417 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.004722 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005105 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005417 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004907 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004630 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.011067 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.013279 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.005975 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.006538 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.015898 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.004519 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.005975 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.013046 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.016243 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.012704 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.006823 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.011019 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.006538 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.013081 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.009780 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.010913 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.006823 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.011019 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.004519 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.013046 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.015898 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.010913 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.016243 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.012704 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.011067 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.013279 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.013081 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.009780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.003795 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 35 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 0.8580665990 23.3491799043 2 0.9325578309 25.3761894345 3 1.4864188205 40.4475136227 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.780906540246605 @@ 5 2 -195.706415308394838 @@ 5 3 -195.152554318750958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8699 % Double Excitation Contribution : 1.1301 % ||T1||/||T2|| : 9.3534 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 | | 0.702675 | | 3 7 | 1 1 | 35 | | -0.702675 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.022821 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.024367 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.022936 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.024367 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | 0.022821 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.022936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7698 % Double Excitation Contribution : 1.2302 % ||T1||/||T2|| : 8.9602 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 | | 0.699691 | | 3 7 | 1 1 | 35 | | 0.699691 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.025048 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.022819 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.025048 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.022819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4282 % Double Excitation Contribution : 2.5718 % ||T1||/||T2|| : 6.1550 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 | | 0.967459 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | -0.048587 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.032576 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.055149 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.055149 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.038867 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.037770 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.033953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197411 Printed all double excitations greater than 0.032074 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 35 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 0.7836461169 21.3240955727 2 0.8269952658 22.5036859176 3 1.4235722096 38.7373703452 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.855327022351332 @@ 5 2 -195.811977873487592 @@ 5 3 -195.215400929722875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6729 % Double Excitation Contribution (+/-): 0.1038 % / 0.2233 % ||T1||/||T2|| : 17.4549 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 | | 0.701852 | | 3 7 | 1 1 | 35 | | 0.701852 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013020 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199673 Printed all double excitations greater than 0.011439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6335 % Double Excitation Contribution (+/-): 0.1102 % / 0.2563 % ||T1||/||T2|| : 16.4883 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 | | -0.704783 | | 3 7 | 1 1 | 35 | | 0.704783 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013427 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199633 Printed all double excitations greater than 0.012108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2488 % Double Excitation Contribution (+/-): 0.2736 % / 0.4776 % ||T1||/||T2|| : 11.4943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.261511 | | 5 1 | 1 3 | 13 | | 0.950503 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.024287 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.026127 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.024287 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.026127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017334 ******************************************************************************* -------------------------- 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 0.8659063336 23.5625099342 2 1.2183191988 33.1521518087 3 1.7602663914 47.8992850891 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.773066805663774 @@ 6 2 -195.420653940499136 @@ 6 3 -194.878706747861543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4131 % Double Excitation Contribution : 1.5869 % ||T1||/||T2|| : 7.8751 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 | | 0.988127 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.051736 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.042934 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.027283 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.028106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5849 % Double Excitation Contribution : 1.4151 % ||T1||/||T2|| : 8.3467 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 | | 0.987332 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.032902 | | 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.026317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.8993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1845 % Double Excitation Contribution : 2.8155 % ||T1||/||T2|| : 5.8752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 16 | | 0.832688 | | 5 2 | 1 1 | 7 | | 0.497870 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 1 3 1 1 | 1 19 | 649 | 0.035911 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056419 | | 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | -0.040561 | | 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | -0.034452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197164 Printed all double excitations greater than 0.033559 ******************************************************************************* -------------------------- 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 0.8550490150 23.2670672664 2 1.1666601388 31.7464372799 3 1.7295387085 47.0631423023 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.783924124260238 @@ 6 2 -195.472313000469228 @@ 6 3 -194.909434430816816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5218 % Double Excitation Contribution (+/-): 0.1351 % / 0.3431 % ||T1||/||T2|| : 14.4257 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 | | 0.994705 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.023500 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.018701 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.021519 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.014062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5448 % Double Excitation Contribution (+/-): 0.1496 % / 0.3055 % ||T1||/||T2|| : 14.7881 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 | | 0.985481 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.015561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2577 % Double Excitation Contribution (+/-): 0.1928 % / 0.5495 % ||T1||/||T2|| : 11.5639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 16 | | 0.823068 | | 5 2 | 1 1 | 7 | | 0.493892 | | 6 1 | 1 3 | 5 | | 0.225551 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | 0.017763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017231 ******************************************************************************* -------------------------- 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 0.8659063336 23.5625099342 2 1.2183191988 33.1521518087 3 1.7602663914 47.8992850891 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.773066805663774 @@ 7 2 -195.420653940499136 @@ 7 3 -194.878706747861514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4131 % Double Excitation Contribution : 1.5869 % ||T1||/||T2|| : 7.8751 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 | | 0.988127 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.027283 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.028106 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.042934 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.051736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5849 % Double Excitation Contribution : 1.4151 % ||T1||/||T2|| : 8.3467 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 | | 0.987332 | +-----------------------------------------------------------------------------+ | 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.026317 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.032902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.8993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1845 % Double Excitation Contribution : 2.8155 % ||T1||/||T2|| : 5.8752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 16 | | 0.832688 | | 5 3 | 1 1 | 8 | | 0.497870 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 2 1 1 | 1 19 | 649 | 0.035911 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056419 | | 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | -0.034452 | | 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | -0.040561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197164 Printed all double excitations greater than 0.033559 ******************************************************************************* -------------------------- 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 0.8550490150 23.2670672664 2 1.1666601388 31.7464372799 3 1.7295387085 47.0631423023 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.783924124260267 @@ 7 2 -195.472313000469228 @@ 7 3 -194.909434430816788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5218 % Double Excitation Contribution (+/-): 0.1351 % / 0.3431 % ||T1||/||T2|| : 14.4257 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 | | 0.994705 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.018701 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.014062 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.021519 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.023500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5448 % Double Excitation Contribution (+/-): 0.1496 % / 0.3055 % ||T1||/||T2|| : 14.7881 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 | | 0.985481 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.015561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2577 % Double Excitation Contribution (+/-): 0.1928 % / 0.5495 % ||T1||/||T2|| : 11.5639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 16 | | 0.823068 | | 5 3 | 1 1 | 8 | | 0.493892 | | 7 1 | 1 3 | 5 | | 0.225551 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | 0.017763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017231 ******************************************************************************* -------------------------- 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.890 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8580667076 23.3491828586 2 0.8599786133 23.4012084594 3 2.3425376952 63.7436932515 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.780906431680165 @@ 8 2 -195.778994525970091 @@ 8 3 -194.296435444050644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8699 % Double Excitation Contribution : 1.1301 % ||T1||/||T2|| : 9.3534 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 | | 0.702662 | | 3 6 | 1 1 | 10 | | 0.702689 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.024717 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.024717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8839 % Double Excitation Contribution : 1.1161 % ||T1||/||T2|| : 9.4125 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 | | -0.702598 | | 3 6 | 1 1 | 10 | | 0.702618 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.024652 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.024652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 63.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4081 % Double Excitation Contribution : 2.5919 % ||T1||/||T2|| : 6.1305 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 | | 0.697328 | | 7 2 | 1 1 | 4 | | -0.697334 | +-----------------------------------------------------------------------------+ | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.035621 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.035630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032198 ******************************************************************************* -------------------------- 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.890 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8269953959 22.5036894578 2 0.8619204428 23.4540483272 3 2.3125142088 62.9267126255 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.811977743388411 @@ 8 2 -195.777052696501357 @@ 8 3 -194.326458930533448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6335 % Double Excitation Contribution (+/-): 0.1102 % / 0.2563 % ||T1||/||T2|| : 16.4883 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 | | 0.704783 | | 3 6 | 1 1 | 10 | | 0.704783 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.002474 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.002474 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.003702 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.003702 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.002505 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.002505 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004278 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004278 | | 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | -0.002536 | | 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | -0.002536 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.002637 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.002637 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.005773 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.005773 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.003808 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.003654 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.003808 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.003654 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.007804 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006225 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003940 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003775 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004471 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005255 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006225 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.007804 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004471 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003775 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006170 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.006170 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003342 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.003255 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003342 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.003255 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007060 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005691 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005867 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004123 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.004689 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004844 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.003052 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.003883 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.002665 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.003883 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.003052 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.002665 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010138 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005691 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005867 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005424 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007060 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004844 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.004123 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.002597 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.006345 | | 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | -0.002815 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004512 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004437 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005504 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.003089 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004396 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003049 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004666 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.003097 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005525 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003471 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003892 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003299 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.002469 | | 6 5 1 7 | 1 3 3 1 | 5 20 | (-) 910 | -0.002501 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003010 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003560 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.002843 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003620 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | -0.003026 | | 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | -0.002924 | | 2 5 5 7 | 2 2 2 1 | 17 19 | (-) 899 | -0.002595 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003038 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | 0.005185 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | -0.003573 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.002597 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.006345 | | 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | -0.002815 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004512 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005504 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.003089 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004396 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004437 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.003097 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005525 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.003471 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003892 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003049 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004666 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003299 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003010 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.002469 | | 7 5 1 6 | 1 5 3 1 | 5 21 | (-) 1462 | 0.002501 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.002843 | | 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | -0.002924 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003620 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003560 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | 0.003026 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003038 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | 0.003573 | | 1 5 7 6 | 5 4 1 1 | 23 20 | (-) 1457 | -0.002595 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005255 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003940 | | 8 5 1 5 | 1 1 1 2 | 1 26 | (+) 1852 | -0.002967 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (+) 1853 | 0.002609 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.006933 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.005261 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.002548 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003549 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.006171 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005424 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.002847 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004689 | | 6 5 3 5 | 1 6 1 2 | 6 31 | (+) 1922 | -0.002967 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (+) 1923 | 0.002609 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006933 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.006059 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011822 | | 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.003118 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.002548 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010138 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.010003 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006059 | | 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.003118 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.006171 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.010003 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011822 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005261 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003549 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.002847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199633 Printed all double excitations greater than 0.002422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6080 % Double Excitation Contribution (+/-): 0.1187 % / 0.2733 % ||T1||/||T2|| : 15.9411 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 | | -0.705180 | | 3 6 | 1 1 | 10 | | 0.705180 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.002514 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.002514 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.003761 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.003761 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.002584 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.002584 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004339 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.004339 | | 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | -0.002624 | | 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.002624 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.002673 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.002673 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.005870 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.005870 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.003955 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.003786 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.003955 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.003786 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.007977 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006339 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003981 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003864 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004626 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005411 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006339 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.007977 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004626 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | -0.003864 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006269 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006269 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003467 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.003400 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003467 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.003400 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007169 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.006009 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.006163 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004280 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.005357 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005100 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.002563 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.003881 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.004838 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.002865 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.002563 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.004838 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.003881 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.002865 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010421 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.006009 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006163 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005520 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007169 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005100 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004280 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.002640 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.006452 | | 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | -0.002853 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.004541 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004431 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005604 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | -0.003113 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004431 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.003917 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.003142 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.005576 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.003503 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003917 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003321 | | 6 5 1 7 | 1 3 3 1 | 5 20 | (-) 910 | -0.002521 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.002521 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003589 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.002848 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003589 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | -0.002959 | | 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002959 | | 2 5 5 7 | 2 2 2 1 | 17 19 | (-) 899 | -0.002609 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.002660 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | -0.003599 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.003057 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.006138 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004666 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | -0.002609 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.002640 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.006452 | | 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | 0.002853 | | 7 6 1 5 | 1 2 3 2 | 5 16 | (+) 1347 | 0.003170 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004541 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005604 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.003113 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004431 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004431 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.003142 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005576 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.003503 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003917 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.003917 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003321 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | -0.002521 | | 7 5 1 6 | 1 5 3 1 | 5 21 | (-) 1462 | -0.002521 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.002848 | | 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | -0.002959 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003589 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003589 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.002959 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.002660 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004666 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.002609 | | 1 5 7 6 | 5 4 1 1 | 23 20 | (-) 1457 | 0.002609 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005411 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003981 | | 8 5 1 5 | 1 1 1 2 | 1 26 | (+) 1852 | -0.003006 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (+) 1853 | 0.002640 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.007014 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.005334 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.002563 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003582 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.007097 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005520 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.002865 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.005357 | | 6 5 3 5 | 1 6 1 2 | 6 31 | (+) 1922 | 0.003006 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (+) 1923 | -0.002640 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007014 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.006140 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012060 | | 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | 0.003113 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.002563 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010421 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.010534 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.006140 | | 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.003113 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.007097 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.010534 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012060 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.005334 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003582 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.002865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9989 Printed all single excitations greater than 0.199608 Printed all double excitations greater than 0.002504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 62.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1491 % Double Excitation Contribution (+/-): 0.2347 % / 0.6162 % ||T1||/||T2|| : 10.7948 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 | | -0.702812 | | 7 2 | 1 1 | 4 | | -0.702812 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.004361 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.004361 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.005746 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.005746 | | 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | -0.006309 | | 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | -0.006309 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006653 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.006653 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.005284 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.005284 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.011932 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.010525 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.011932 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.010525 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.006588 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.007253 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.014158 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.011216 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.013043 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.007253 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.006588 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.011216 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.014158 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.005078 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.005078 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.010536 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.012773 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.010536 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.012773 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.005946 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005243 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006649 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.012224 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.009478 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.010338 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.014305 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.017434 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.017434 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.013714 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.014305 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005243 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006649 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005667 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005946 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.010338 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.012224 | | 6 3 1 1 | 2 1 2 2 | 4 3 | (-) 518 | -0.003746 | | 5 3 2 1 | 1 1 1 2 | 7 3 | (-) 521 | 0.006130 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (-) 524 | 0.005008 | | 2 3 5 1 | 2 1 2 2 | 17 3 | (-) 531 | 0.003929 | | 1 3 6 1 | 2 1 1 2 | 19 3 | (-) 533 | -0.004028 | | 1 3 6 1 | 4 1 1 2 | 21 3 | (-) 535 | 0.003975 | | 2 4 5 2 | 2 1 1 1 | 15 7 | (+) 621 | -0.004859 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.006053 | | 5 1 2 3 | 4 2 1 1 | 10 9 | (-) 662 | 0.003842 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005581 | | 2 5 5 7 | 2 3 1 1 | 15 20 | (-) 920 | 0.003796 | | 7 2 1 1 | 2 1 2 2 | 4 3 | (-) 1047 | -0.003746 | | 5 2 3 1 | 2 1 1 2 | 9 3 | (-) 1052 | -0.005008 | | 5 2 3 1 | 5 1 1 2 | 12 3 | (-) 1055 | 0.006130 | | 4 2 6 1 | 1 1 1 2 | 18 3 | (-) 1061 | -0.004028 | | 1 2 7 1 | 2 1 1 2 | 20 3 | (-) 1063 | -0.003975 | | 1 2 7 1 | 5 1 1 2 | 23 3 | (-) 1066 | 0.003929 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.006053 | | 5 1 3 2 | 2 4 1 1 | 9 10 | (+) 1213 | 0.004058 | | 5 1 3 2 | 2 4 1 1 | 9 10 | (-) 1213 | -0.003842 | | 3 1 5 2 | 2 2 1 1 | 15 8 | (+) 1173 | -0.004859 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005581 | | 3 5 5 6 | 2 5 1 1 | 15 21 | (-) 1472 | -0.003796 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1657 | -0.007450 | | 8 1 1 1 | 1 1 3 3 | 3 11 | (-) 1659 | 0.003984 | | 7 1 2 1 | 1 5 1 2 | 4 10 | (-) 1647 | -0.010061 | | 7 1 2 1 | 1 5 1 3 | 4 15 | (+) 1712 | 0.004812 | | 7 1 2 1 | 1 5 1 3 | 4 15 | (-) 1712 | -0.007311 | | 7 1 2 1 | 2 5 1 3 | 5 15 | (-) 1713 | 0.003893 | | 6 1 3 1 | 1 5 1 2 | 6 10 | (-) 1649 | -0.008106 | | 6 1 3 1 | 2 1 1 3 | 7 11 | (-) 1663 | -0.014126 | | 4 1 5 1 | 1 1 2 3 | 9 11 | (-) 1665 | -0.010619 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.013043 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (-) 1717 | -0.008106 | | 3 1 6 1 | 1 1 1 3 | 10 11 | (+) 1666 | 0.004001 | | 3 1 6 1 | 2 5 1 3 | 11 15 | (-) 1719 | -0.010061 | | 2 1 7 1 | 1 4 1 2 | 12 9 | (+) 1642 | 0.004812 | | 2 1 7 1 | 1 4 1 2 | 12 9 | (-) 1642 | -0.007311 | | 2 1 7 1 | 2 4 1 2 | 13 9 | (-) 1643 | 0.003893 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (-) 1735 | -0.014126 | | 6 2 3 2 | 1 1 1 1 | 6 16 | (-) 1727 | -0.007450 | | 4 2 5 2 | 1 1 1 1 | 8 16 | (-) 1729 | 0.003984 | | 2 2 7 2 | 1 1 1 1 | 12 16 | (-) 1733 | -0.010619 | | 2 2 7 2 | 2 1 1 1 | 13 16 | (+) 1734 | 0.004001 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005667 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.009478 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.013714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.003690 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 : -196.6389731392916360 Iter. 1: Coupled cluster CCSD energy : -196.6417988971681439 Iter. 2: Coupled cluster CCSD energy : -196.6448218104914076 Iter. 3: Coupled cluster CCSD energy : -196.6448304786416941 Iter. 4: Coupled cluster CCSD energy : -196.6448413425814294 Iter. 5: Coupled cluster CCSD energy : -196.6448404230267499 Iter. 6: Coupled cluster CCSD energy : -196.6448395148177326 Iter. 7: Coupled cluster CCSD energy : -196.6448395006097769 Iter. 8: Coupled cluster CCSD energy : -196.6448394854942023 Iter. 9: Coupled cluster CCSD energy : -196.6448394844781546 CCSD energy converged to within 0.10D-07 is -196.644839484478 Final 2-norm of the CC vector function: 6.29446529D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.3025121386 Total RSTAR energy: -196.6389731393 Total CCSD energy: -196.6448394845 +--------------------------------------------+ ! 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 1.2830744619 34.9142321529 2 1.4404763384 39.1973550886 3 1.6166763183 43.9920004412 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.361765022572058 @@ 1 2 -195.204363146112826 @@ 1 3 -195.028163166147834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8439 % Double Excitation Contribution : 1.1561 % ||T1||/||T2|| : 9.2466 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 | | -0.701175 | | 7 7 | 1 1 | 34 | | 0.701175 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.023902 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.023902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8091 % Double Excitation Contribution : 2.1909 % ||T1||/||T2|| : 6.6816 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 | | -0.262463 | | 5 5 | 1 2 | 26 | | -0.429963 | | 6 6 | 1 1 | 32 | | 0.586583 | | 7 7 | 1 1 | 34 | | 0.586583 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.035085 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.035085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4532 % Double Excitation Contribution : 7.5468 % ||T1||/||T2|| : 3.5001 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 | | -0.221450 | | 3 3 | 1 1 | 18 | | -0.221450 | | 5 5 | 1 2 | 26 | | 0.790231 | | 6 6 | 1 1 | 32 | | 0.290302 | | 7 7 | 1 1 | 34 | | 0.290302 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | -0.055966 | | 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.055966 | | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.133961 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.133961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.192305 Printed all double excitations greater than 0.054943 -------------------------- 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 1.1681320148 31.7864890614 2 1.2303287629 33.4789486706 3 1.4986830768 40.7812410118 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.476707469724772 @@ 1 2 -195.414510721624708 @@ 1 3 -195.146156407676386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7197 % Double Excitation Contribution (+/-): 0.1155 % / 0.1648 % ||T1||/||T2|| : 18.8600 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 | | 0.681128 | | 7 7 | 1 1 | 34 | | 0.681128 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.013499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199719 Printed all double excitations greater than 0.010590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6302 % Double Excitation Contribution (+/-): 0.0951 % / 0.2747 % ||T1||/||T2|| : 16.4140 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 | | 0.700462 | | 7 7 | 1 1 | 34 | | -0.700462 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.017218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199630 Printed all double excitations greater than 0.012162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1639 % Double Excitation Contribution (+/-): 0.2023 % / 0.6337 % ||T1||/||T2|| : 10.8908 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 | | 0.479127 | | 5 5 | 1 2 | 26 | | 0.840081 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | -0.024519 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | -0.024519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018287 ******************************************************************************* -------------------------- 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 0.6949445269 18.9104025272 2 1.6702388683 45.4495115681 3 1.8574871449 50.5447963638 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.949894957535463 @@ 2 2 -194.974600616164537 @@ 2 3 -194.787352339621464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6842 % Double Excitation Contribution : 2.3158 % ||T1||/||T2|| : 6.4948 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 | | 0.986915 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.031804 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.054970 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.033686 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.066623 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.052401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6301 % Double Excitation Contribution : 2.3699 % ||T1||/||T2|| : 6.4184 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 | | 0.977194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.031575 | | 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.035031 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.048993 | | 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.034017 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.041211 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.035341 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.034448 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.034996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6257 % Double Excitation Contribution : 96.3743 % ||T1||/||T2|| : 0.1940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.187528 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.674173 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.651177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.038083 Printed all double excitations greater than 0.196341 ******************************************************************************* -------------------------- 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 0.6618790142 18.0106441567 2 1.6322157798 44.4148506983 3 1.8233059113 49.6146776848 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.982960470249481 @@ 2 2 -195.012623704657017 @@ 2 3 -194.821533573173213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3258 % Double Excitation Contribution (+/-): 0.1742 % / 0.5000 % ||T1||/||T2|| : 12.1380 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 | | 0.993506 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.016573 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.031925 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.022335 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.026631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3598 % Double Excitation Contribution (+/-): 0.1191 % / 0.5211 % ||T1||/||T2|| : 12.4581 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 | | 0.974555 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.018633 | | 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.017222 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.016751 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017328 | | 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.017796 | | 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.017234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.6147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.6628 % Double Excitation Contribution (+/-): 20.1576 % / 56.1797 % ||T1||/||T2|| : 0.5568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.472709 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.571923 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.436152 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.223709 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.385292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.097289 Printed all double excitations greater than 0.174742 ******************************************************************************* -------------------------- 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 0.6949445269 18.9104025272 2 1.6702388683 45.4495115681 3 1.8574871449 50.5447963638 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.949894957535463 @@ 3 2 -194.974600616164537 @@ 3 3 -194.787352339621492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6842 % Double Excitation Contribution : 2.3158 % ||T1||/||T2|| : 6.4948 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 | | 0.986915 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.052401 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.033686 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.066623 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.031804 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.054970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6301 % Double Excitation Contribution : 2.3699 % ||T1||/||T2|| : 6.4184 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 | | 0.977194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.031575 | | 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.034017 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.048993 | | 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.035031 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.041211 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.034996 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.034448 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.035341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6257 % Double Excitation Contribution : 96.3743 % ||T1||/||T2|| : 0.1940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.187528 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.674173 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.651177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.038083 Printed all double excitations greater than 0.196341 ******************************************************************************* -------------------------- 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 0.6618790142 18.0106441567 2 1.6322157798 44.4148506983 3 1.8233059113 49.6146776848 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.982960470249481 @@ 3 2 -195.012623704656988 @@ 3 3 -194.821533573173213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3258 % Double Excitation Contribution (+/-): 0.1742 % / 0.5000 % ||T1||/||T2|| : 12.1380 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 | | 0.993506 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.026631 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.016573 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.031925 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.022335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3598 % Double Excitation Contribution (+/-): 0.1191 % / 0.5211 % ||T1||/||T2|| : 12.4581 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 | | 0.974555 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | 0.017222 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.018633 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.016751 | | 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017234 | | 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.017796 | | 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.017328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.6147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.6628 % Double Excitation Contribution (+/-): 20.1576 % / 56.1797 % ||T1||/||T2|| : 0.5568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.472709 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.223709 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.571923 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.436152 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.385292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.097289 Printed all double excitations greater than 0.174742 ******************************************************************************* -------------------------- 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 1.2700240395 34.5591120940 2 1.2830743773 34.9142298510 3 1.7077001898 46.4688859794 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.374815445005765 @@ 4 2 -195.361765107166548 @@ 4 3 -194.937139294703002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7408 % Double Excitation Contribution : 1.2592 % ||T1||/||T2|| : 8.8553 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 | | -0.699755 | | 7 6 | 1 1 | 10 | | 0.699755 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010011 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.007443 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005224 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.004566 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009528 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004822 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009528 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005287 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005287 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006697 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006697 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010011 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004822 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009528 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009528 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.009656 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011426 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011426 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.007443 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005224 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.004566 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005287 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005287 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006697 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006697 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011426 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.009656 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011426 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007108 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.004684 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007108 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008030 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.004684 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007108 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007108 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008030 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008030 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008030 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.005912 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.005912 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.005935 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.006173 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.006173 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.005935 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007429 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007341 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.009941 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.006173 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.012714 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.005912 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.012270 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007429 | | 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | 0.004517 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007341 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.009941 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.009089 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.020967 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.006173 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.005912 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.020967 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.009089 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007429 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.012270 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.020967 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.020967 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.012714 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007429 | | 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | -0.004517 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004752 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004752 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007747 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005534 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.005534 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.008087 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.008087 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007747 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005429 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.005534 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.008087 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.005534 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.008087 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005429 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008586 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008586 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008586 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008586 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011619 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012344 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005191 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.010689 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.004925 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013830 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.009902 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012344 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.007371 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008692 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013830 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011619 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.010534 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013740 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.004925 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013830 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.010534 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005191 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.007371 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008692 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013830 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013740 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.009902 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.010689 | | 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.004683 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.005936 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.005646 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005458 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007522 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.005646 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.006891 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009565 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.007867 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005458 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011556 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | 0.004601 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.007867 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.004923 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.006891 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.007522 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011556 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009565 | | 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.004683 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.005936 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.004601 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.004923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.004489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6435 % Double Excitation Contribution : 1.3565 % ||T1||/||T2|| : 8.5275 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 | | 0.700464 | | 7 6 | 1 1 | 10 | | 0.700464 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.028187 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.028187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0088 % Double Excitation Contribution : 99.9912 % ||T1||/||T2|| : 0.0094 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 | | 0.002514 | | 3 2 | 1 1 | 4 | | 0.002514 | | 6 7 | 1 1 | 12 | | 0.006114 | | 7 6 | 1 1 | 10 | | 0.006114 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.920694 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | 0.325842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199991 ******************************************************************************* -------------------------- 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 1.2303287502 33.4789483261 2 1.2697353363 34.5512560802 3 1.7965085876 48.8854854129 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.414510734283539 @@ 4 2 -195.375104148206731 @@ 4 3 -194.848330896906646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6302 % Double Excitation Contribution (+/-): 0.0951 % / 0.2747 % ||T1||/||T2|| : 16.4141 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 | | 0.700462 | | 7 6 | 1 1 | 10 | | 0.700462 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004876 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.002707 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.002519 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002715 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004380 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002925 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004768 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004870 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002950 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004523 | | 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002465 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002635 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.003117 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003379 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004876 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004870 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002950 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004523 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002925 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004768 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004241 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003513 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.003476 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003641 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002545 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005673 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.002707 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.002519 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002715 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004380 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002635 | | 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | 0.002465 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003379 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.003117 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002545 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005673 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004241 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003513 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.003476 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003641 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.002608 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003515 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003515 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003987 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.003029 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003987 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004884 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005342 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005342 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004884 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003790 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002885 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005170 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003090 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006627 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002949 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003669 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.005914 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005938 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003717 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003790 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002885 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005170 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007892 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004012 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011353 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003090 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002949 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.005867 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007892 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004012 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.005914 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005938 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005867 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011353 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006627 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003669 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003717 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003804 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002740 | | 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002566 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004046 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003804 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002778 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002740 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004046 | | 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002566 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002778 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004225 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003405 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004225 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005605 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006172 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002681 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.005661 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.005321 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.002457 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004608 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.004402 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006172 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003590 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004293 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006829 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005605 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006190 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007181 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.002457 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006829 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.006190 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002681 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.003590 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004293 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004608 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007181 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.004402 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.005661 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.005321 | | 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | 0.002512 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004502 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.002697 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002495 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003371 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002672 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.002697 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005025 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004109 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003421 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002495 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.003965 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005475 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.003421 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002549 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005025 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003371 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005475 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004109 | | 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | 0.002512 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004502 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002549 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002672 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.003965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199630 Printed all double excitations greater than 0.002432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5691 % Double Excitation Contribution (+/-): 0.1040 % / 0.3269 % ||T1||/||T2|| : 15.2011 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 | | 0.702738 | | 7 6 | 1 1 | 10 | | -0.702738 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.015031 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.015031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199569 Printed all double excitations greater than 0.013129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.8855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5256 % Double Excitation Contribution (+/-): 0.0248 % / 94.4496 % ||T1||/||T2|| : 0.2418 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 | | 0.165325 | | 3 2 | 1 1 | 4 | | 0.165325 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.496567 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.459510 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.496567 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.459510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.047013 Printed all double excitations greater than 0.194396 ******************************************************************************* -------------------------- 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 0.8554979805 23.2792842395 2 0.9293023296 25.2876027387 3 1.4886517423 40.5082745146 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.789341503930075 @@ 5 2 -195.715537154849386 @@ 5 3 -195.156187742176911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5348 % Double Excitation Contribution : 1.4652 % ||T1||/||T2|| : 8.2007 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 | | 0.701436 | | 3 7 | 1 1 | 35 | | -0.701436 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.030952 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.033015 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.030952 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.033015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4408 % Double Excitation Contribution : 1.5592 % ||T1||/||T2|| : 7.9458 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 | | 0.698462 | | 3 7 | 1 1 | 35 | | 0.698462 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.030680 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.031478 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.030680 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.031478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0667 % Double Excitation Contribution : 2.9333 % ||T1||/||T2|| : 5.7525 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 | | 0.963200 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | -0.050805 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.036892 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.052644 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.052644 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.041823 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.043091 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.038331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034254 ******************************************************************************* -------------------------- 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 0.7806807085 21.2434027034 2 0.8247712728 22.4431679882 3 1.4236469656 38.7394045592 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.864158776011237 @@ 5 2 -195.820068211725953 @@ 5 3 -195.221192518918315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6327 % Double Excitation Contribution (+/-): 0.0996 % / 0.2678 % ||T1||/||T2|| : 16.4688 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 | | 0.701673 | | 3 7 | 1 1 | 35 | | 0.701673 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015113 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199632 Printed all double excitations greater than 0.012122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5852 % Double Excitation Contribution (+/-): 0.0967 % / 0.3180 % ||T1||/||T2|| : 15.4948 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 | | -0.704554 | | 3 7 | 1 1 | 35 | | 0.704554 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015441 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199585 Printed all double excitations greater than 0.012881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2040 % Double Excitation Contribution (+/-): 0.2366 % / 0.5593 % ||T1||/||T2|| : 11.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.273832 | | 5 1 | 1 3 | 13 | | 0.946426 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.022159 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.026199 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.022159 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.026199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017843 ******************************************************************************* -------------------------- 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 0.8618456129 23.4520121012 2 1.2159439168 33.0875170984 3 1.6857203000 45.8707827548 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.782993871618373 @@ 6 2 -195.428895567655218 @@ 6 3 -194.959119184442642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8658 % Double Excitation Contribution : 2.1342 % ||T1||/||T2|| : 6.7716 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 | | 0.985234 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.032811 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.030291 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.064041 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.045537 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.030308 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.032303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1899 % Double Excitation Contribution : 1.8101 % ||T1||/||T2|| : 7.3652 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 | | 0.985160 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.039993 | | 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.027055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198182 Printed all double excitations greater than 0.026908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3209 % Double Excitation Contribution : 81.6791 % ||T1||/||T2|| : 0.4736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 16 | | 0.251954 | | 5 2 | 1 1 | 7 | | 0.339949 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.702590 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.184082 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.493981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.085606 Printed all double excitations greater than 0.180753 ******************************************************************************* -------------------------- 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 0.8520737920 23.1861073288 2 1.1641215609 31.6773590597 3 1.6656992965 45.3259835348 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.792765692498705 @@ 6 2 -195.480717923618187 @@ 6 3 -194.979140187996308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4457 % Double Excitation Contribution (+/-): 0.1174 % / 0.4369 % ||T1||/||T2|| : 13.3942 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 | | 0.994213 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.026688 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.016547 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.023511 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.015768 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.017797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4496 % Double Excitation Contribution (+/-): 0.1486 % / 0.4018 % ||T1||/||T2|| : 13.4419 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 | | 0.984874 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.019480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.3260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0399 % Double Excitation Contribution (+/-): 8.5156 % / 67.4445 % ||T1||/||T2|| : 0.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 16 | | -0.354480 | | 5 2 | 1 1 | 7 | | 0.330763 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.554987 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.285493 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.580144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.098061 Printed all double excitations greater than 0.174310 ******************************************************************************* -------------------------- 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 0.8618456129 23.4520121012 2 1.2159439168 33.0875170984 3 1.6857203000 45.8707827548 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.782993871618373 @@ 7 2 -195.428895567655218 @@ 7 3 -194.959119184442642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8658 % Double Excitation Contribution : 2.1342 % ||T1||/||T2|| : 6.7716 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 | | 0.985234 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.030291 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.032811 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.030308 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.032303 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.045537 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.064041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1899 % Double Excitation Contribution : 1.8101 % ||T1||/||T2|| : 7.3652 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 | | 0.985160 | +-----------------------------------------------------------------------------+ | 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.027055 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.039993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198182 Printed all double excitations greater than 0.026908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3209 % Double Excitation Contribution : 81.6791 % ||T1||/||T2|| : 0.4736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 16 | | 0.251954 | | 5 3 | 1 1 | 8 | | 0.339949 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.702590 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.184082 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.493981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.085606 Printed all double excitations greater than 0.180753 ******************************************************************************* -------------------------- 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 0.8520737920 23.1861073288 2 1.1641215609 31.6773590597 3 1.6656992965 45.3259835348 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.792765692498733 @@ 7 2 -195.480717923618187 @@ 7 3 -194.979140187996308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4457 % Double Excitation Contribution (+/-): 0.1174 % / 0.4369 % ||T1||/||T2|| : 13.3942 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 | | 0.994213 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.016547 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.015768 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.017797 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.023511 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.026688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4496 % Double Excitation Contribution (+/-): 0.1486 % / 0.4018 % ||T1||/||T2|| : 13.4419 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 | | 0.984874 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.019480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.3260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0399 % Double Excitation Contribution (+/-): 8.5156 % / 67.4445 % ||T1||/||T2|| : 0.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 16 | | -0.354480 | | 5 3 | 1 1 | 8 | | 0.330763 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.554987 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.285493 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.580144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.098061 Printed all double excitations greater than 0.174310 ******************************************************************************* -------------------------- 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 0.8554979804 23.2792842367 2 0.8571518181 23.3242874484 3 1.7669152331 48.0802092738 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.789341504033217 @@ 8 2 -195.787687666386120 @@ 8 3 -194.877924251397189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5348 % Double Excitation Contribution : 1.4652 % ||T1||/||T2|| : 8.2007 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 | | 0.701437 | | 3 6 | 1 1 | 10 | | 0.701434 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.031901 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.031901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5709 % Double Excitation Contribution : 1.4291 % ||T1||/||T2|| : 8.3052 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 | | -0.701445 | | 3 6 | 1 1 | 10 | | 0.701444 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.031683 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.031683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.0802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0184 % Double Excitation Contribution : 99.9816 % ||T1||/||T2|| : 0.0136 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 | | 0.009134 | | 3 6 | 1 1 | 10 | | -0.009134 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.701363 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.701398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.002714 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- 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 0.8247713722 22.4431706932 2 0.8592454879 23.3812591031 3 1.7531253025 47.7049661734 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.820068112317443 @@ 8 2 -195.785593996535823 @@ 8 3 -194.891714182020507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5852 % Double Excitation Contribution (+/-): 0.0967 % / 0.3181 % ||T1||/||T2|| : 15.4946 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 | | 0.704554 | | 3 6 | 1 1 | 10 | | 0.704554 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014787 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.014787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199585 Printed all double excitations greater than 0.012881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5485 % Double Excitation Contribution (+/-): 0.1070 % / 0.3445 % ||T1||/||T2|| : 14.8493 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 | | -0.704912 | | 3 6 | 1 1 | 10 | | 0.704912 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014932 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.013438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0070 % Double Excitation Contribution (+/-): 0.0736 % / 99.9194 % ||T1||/||T2|| : 0.0084 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 | | -0.005116 | | 3 6 | 1 1 | 10 | | -0.005116 | | 6 3 | 1 1 | 6 | | -0.002905 | | 7 2 | 1 1 | 4 | | -0.002905 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.700718 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.700718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.001677 Printed all double excitations greater than 0.199993 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 : -196.6448394844781546 Iter. 1: Coupled cluster CC3 energy : -196.6483239333614392 Iter. 2: Coupled cluster CC3 energy : -196.6481712174957579 Iter. 3: Coupled cluster CC3 energy : -196.6482015470220404 Iter. 4: Coupled cluster CC3 energy : -196.6482040610066235 Iter. 5: Coupled cluster CC3 energy : -196.6482037445191224 Iter. 6: Coupled cluster CC3 energy : -196.6482037829022715 Iter. 7: Coupled cluster CC3 energy : -196.6482037874472155 CC3 energy converged to within 0.10D-07 is -196.648203787447 Final 2-norm of the CC vector function: 2.52545656D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.3025121386 Total RSTAR energy: -196.6448394845 Total CC3 energy: -196.6482037874 +--------------------------------------------+ ! 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= 1.616676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2830542950 34.9136833839 2 1.4371140273 39.1058619509 3 1.5019283262 40.8695487387 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.365149492431300 @@ 1 2 -195.211089760129028 @@ 1 3 -195.146275461295886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7895 % Double Excitation Contribution : 1.2105 % ||T1||/||T2|| : 9.0340 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 | | -0.700931 | | 7 7 | 1 1 | 34 | | 0.700931 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.024436 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.024436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9290 % Double Excitation Contribution : 4.0710 % ||T1||/||T2|| : 4.8543 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 | | -0.246928 | | 5 5 | 1 2 | 26 | | -0.421553 | | 6 6 | 1 1 | 32 | | 0.586082 | | 7 7 | 1 1 | 34 | | 0.586082 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.093048 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.093048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0043 % Double Excitation Contribution : 99.9957 % ||T1||/||T2|| : 0.0066 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 | | -0.004283 | | 7 7 | 1 1 | 34 | | 0.004283 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.655371 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.655371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199996 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= 1.501928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.283058 34.913785 2 1.437347 39.112202 3 1.507973 41.034031 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= 1.507973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.283058 34.913796 2 1.437342 39.112065 3 1.507665 41.025641 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= 1.507665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.283058 34.913796 2 1.437342 39.112072 3 1.507680 41.026050 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.140524159664722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.9138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7907 % Double Excitation Contribution : 1.2093 % ||T1||/||T2|| : 9.0385 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 | | -0.700936 | | 7 7 | 1 1 | 34 | | 0.700936 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.024422 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.024422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1221 % Double Excitation Contribution : 3.8779 % ||T1||/||T2|| : 4.9787 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 | | -0.247711 | | 5 5 | 1 2 | 26 | | -0.421041 | | 6 6 | 1 1 | 32 | | 0.586848 | | 7 7 | 1 1 | 34 | | 0.586848 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.088501 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.088501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196084 Printed all double excitations greater than 0.039385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0051 % Double Excitation Contribution : 99.9949 % ||T1||/||T2|| : 0.0071 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 | | -0.004680 | | 7 7 | 1 1 | 34 | | 0.004680 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.654846 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.654846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199995 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= 1.437342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.283060 34.913831 2 1.437463 39.115359 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= 1.437463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.283060 34.913831 2 1.437463 39.115357 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 -195.210740836023973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.9138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7915 % Double Excitation Contribution : 1.2085 % ||T1||/||T2|| : 9.0413 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 | | -0.700939 | | 7 7 | 1 1 | 34 | | 0.700939 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.024408 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.024408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2143 % Double Excitation Contribution : 3.7857 % ||T1||/||T2|| : 5.0414 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 | | -0.248084 | | 5 5 | 1 2 | 26 | | -0.420817 | | 6 6 | 1 1 | 32 | | 0.587205 | | 7 7 | 1 1 | 34 | | 0.587205 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.086252 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.086252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038914 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.283060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.283065 34.913980 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -195.365138585683269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.9140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7929 % Double Excitation Contribution : 1.2071 % ||T1||/||T2|| : 9.0468 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 | | -0.700944 | | 7 7 | 1 1 | 34 | | 0.700944 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.024387 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.024387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021973 -------------------------- 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= 1.498683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1690737188 31.8121141332 2 1.2305131975 33.4839673914 3 1.5036820262 40.9172693456 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.479130068604775 @@ 1 2 -195.417690589992986 @@ 1 3 -195.144521761206903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7052 % Double Excitation Contribution (+/-): 0.1204 % / 0.1744 % ||T1||/||T2|| : 18.3908 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 | | 0.681507 | | 7 7 | 1 1 | 34 | | 0.681507 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.013762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199705 Printed all double excitations greater than 0.010859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6114 % Double Excitation Contribution (+/-): 0.1012 % / 0.2874 % ||T1||/||T2|| : 16.0109 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 | | 0.700362 | | 7 7 | 1 1 | 34 | | -0.700362 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.017588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.012467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0489 % Double Excitation Contribution (+/-): 0.2430 % / 0.7081 % ||T1||/||T2|| : 10.2049 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 | | 0.480516 | | 5 5 | 1 2 | 26 | | 0.838577 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | -0.026587 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | -0.026587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019505 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= 1.503682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.169075 31.812161 2 1.230514 33.483994 3 1.503692 40.917535 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.144512014633648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7052 % Double Excitation Contribution (+/-): 0.1204 % / 0.1744 % ||T1||/||T2|| : 18.3908 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 | | 0.681508 | | 7 7 | 1 1 | 34 | | 0.681508 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.013762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199705 Printed all double excitations greater than 0.010859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6114 % Double Excitation Contribution (+/-): 0.1012 % / 0.2874 % ||T1||/||T2|| : 16.0109 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 | | 0.700362 | | 7 7 | 1 1 | 34 | | -0.700362 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.017588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.012467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0489 % Double Excitation Contribution (+/-): 0.2430 % / 0.7081 % ||T1||/||T2|| : 10.2049 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 | | 0.480516 | | 5 5 | 1 2 | 26 | | 0.838578 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | -0.026587 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | -0.026587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019505 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= 1.230514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.169017 31.810564 2 1.230507 33.483802 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -195.417696675302125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7060 % Double Excitation Contribution (+/-): 0.1200 % / 0.1740 % ||T1||/||T2|| : 18.4162 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 | | 0.681485 | | 7 7 | 1 1 | 34 | | 0.681485 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.013721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199706 Printed all double excitations greater than 0.010844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6123 % Double Excitation Contribution (+/-): 0.1009 % / 0.2867 % ||T1||/||T2|| : 16.0300 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 | | 0.700366 | | 7 7 | 1 1 | 34 | | -0.700366 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.017558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.012452 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.169017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.169009 31.810348 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -195.479194977640901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7062 % Double Excitation Contribution (+/-): 0.1199 % / 0.1739 % ||T1||/||T2|| : 18.4207 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 | | 0.681481 | | 7 7 | 1 1 | 34 | | 0.681481 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.013719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199706 Printed all double excitations greater than 0.010841 ******************************************************************************* -------------------------- 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= 1.857487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7025382411 19.1170379997 2 1.6724559844 45.5098423669 3 1.7243617379 46.9222697679 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.945665546385754 @@ 2 2 -194.975747803006044 @@ 2 3 -194.923842049510910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3227 % Double Excitation Contribution : 2.6773 % ||T1||/||T2|| : 6.0292 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 | | 0.985033 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033798 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.061002 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.037334 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.072956 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.058379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.5098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0235 % Double Excitation Contribution : 2.9765 % ||T1||/||T2|| : 5.7093 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 | | 0.973600 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.037369 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.050929 | | 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.036175 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.042310 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.036229 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.059893 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035514 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.035864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5437 % Double Excitation Contribution : 99.4563 % ||T1||/||T2|| : 0.0739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.042795 | | 2 1 | 1 3 | 5 | | 0.057535 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.610715 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.737945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.014748 Printed all double excitations greater than 0.199456 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= 1.724362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702203 19.107915 2 1.672389 45.508011 3 1.728324 47.030078 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= 1.728324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702213 19.108199 2 1.672391 45.508076 3 1.728216 47.027142 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= 1.728216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702213 19.108192 2 1.672391 45.508074 3 1.728219 47.027222 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -194.919985130626486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3361 % Double Excitation Contribution : 2.6639 % ||T1||/||T2|| : 6.0447 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 | | 0.985101 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033717 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.060773 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.037192 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.072729 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.058149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197318 Printed all double excitations greater than 0.032643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.5081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0668 % Double Excitation Contribution : 2.9332 % ||T1||/||T2|| : 5.7526 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 | | 0.973836 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.037288 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.050900 | | 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.036113 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.042300 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.036221 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.057581 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035504 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.035856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5187 % Double Excitation Contribution : 99.4813 % ||T1||/||T2|| : 0.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.044491 | | 2 1 | 1 3 | 5 | | 0.053961 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.613260 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.735941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.014404 Printed all double excitations greater than 0.199481 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= 1.672391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702083 19.104641 2 1.672363 45.507316 Converged root to diff. 0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -194.975840638221115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3409 % Double Excitation Contribution : 2.6591 % ||T1||/||T2|| : 6.0503 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 | | 0.985127 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033688 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.060696 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.037145 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.072648 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.058069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0813 % Double Excitation Contribution : 2.9187 % ||T1||/||T2|| : 5.7673 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 | | 0.973915 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.037260 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.050886 | | 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.036089 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.042296 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.036218 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.056823 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035499 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.035853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034168 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.702083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700341 19.057261 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.700341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700339 19.057187 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -195.947865031938420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4133 % Double Excitation Contribution : 2.5867 % ||T1||/||T2|| : 6.1367 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 | | 0.985500 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033263 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.059470 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.036388 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.071359 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.056808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032167 ******************************************************************************* -------------------------- 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= 1.823306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6698350129 18.2271378935 2 1.6345260316 44.4777158457 3 1.6969320890 46.1758710528 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.978368774539803 @@ 2 2 -195.013677755895884 @@ 2 3 -194.951271698417429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2210 % Double Excitation Contribution (+/-): 0.2015 % / 0.5775 % ||T1||/||T2|| : 11.2856 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 | | 0.992894 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.018473 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.035101 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025088 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.029544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2324 % Double Excitation Contribution (+/-): 0.1307 % / 0.6368 % ||T1||/||T2|| : 11.3701 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 | | 0.973029 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.019893 | | 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.018269 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017762 | | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.025775 | | 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.018460 | | 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.017627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1396 % Double Excitation Contribution (+/-): 53.3533 % / 44.5071 % ||T1||/||T2|| : 0.1479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.126364 | | 2 1 | 1 3 | 5 | | 0.069453 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.496701 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.715231 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.325200 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.252657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.029255 Printed all double excitations greater than 0.197849 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= 1.696932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669510 18.218302 2 1.634457 44.475833 3 1.700548 46.274275 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= 1.700548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669522 18.218622 2 1.634460 44.475924 3 1.700449 46.271576 Converged root to diff. 0.000099 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -194.947754615280076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2246 % Double Excitation Contribution (+/-): 0.2005 % / 0.5748 % ||T1||/||T2|| : 11.3123 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 | | 0.992915 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.018405 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034994 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024982 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.029441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2395 % Double Excitation Contribution (+/-): 0.1303 % / 0.6302 % ||T1||/||T2|| : 11.4236 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 | | 0.973087 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.019853 | | 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.018237 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017756 | | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.024959 | | 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.018448 | | 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.017622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2207 % Double Excitation Contribution (+/-): 52.4803 % / 45.2990 % ||T1||/||T2|| : 0.1507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.130898 | | 2 1 | 1 3 | 5 | | 0.066735 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.502056 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.709220 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.321604 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.261281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.029804 Printed all double excitations greater than 0.197767 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= 1.634460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669361 18.214251 2 1.634426 44.475007 Converged root to diff. 0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.013777305043021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2263 % Double Excitation Contribution (+/-): 0.2001 % / 0.5737 % ||T1||/||T2|| : 11.3244 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 | | 0.992925 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.018376 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034947 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024938 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.029397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2405 % Double Excitation Contribution (+/-): 0.1301 % / 0.6294 % ||T1||/||T2|| : 11.4309 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 | | 0.973097 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.019837 | | 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.018222 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017751 | | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.024924 | | 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.018438 | | 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.017617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017430 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.669361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667592 18.166111 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.667592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667589 18.166017 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -195.980614938613570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2470 % Double Excitation Contribution (+/-): 0.1946 % / 0.5583 % ||T1||/||T2|| : 11.4808 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 | | 0.993040 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.017992 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034306 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024348 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.028802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017355 ******************************************************************************* -------------------------- 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= 1.857487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7025382411 19.1170379997 2 1.6724559844 45.5098423669 3 1.7243617379 46.9222697679 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.945665546385783 @@ 3 2 -194.975747803006044 @@ 3 3 -194.923842049510910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3227 % Double Excitation Contribution : 2.6773 % ||T1||/||T2|| : 6.0292 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 | | 0.985033 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.058379 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.037334 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.072956 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033798 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.061002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.5098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0235 % Double Excitation Contribution : 2.9765 % ||T1||/||T2|| : 5.7093 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 | | 0.973600 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.036175 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.050929 | | 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.037369 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.042310 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.035864 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035514 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.059893 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.036229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5437 % Double Excitation Contribution : 99.4563 % ||T1||/||T2|| : 0.0739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.042795 | | 3 1 | 1 3 | 5 | | 0.057535 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.610715 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.737945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.014748 Printed all double excitations greater than 0.199456 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= 1.724362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702203 19.107915 2 1.672389 45.508011 3 1.728324 47.030078 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= 1.728324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702213 19.108199 2 1.672391 45.508076 3 1.728216 47.027142 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= 1.728216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702213 19.108192 2 1.672391 45.508074 3 1.728219 47.027222 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -194.919985130626486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3361 % Double Excitation Contribution : 2.6639 % ||T1||/||T2|| : 6.0447 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 | | 0.985101 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.058149 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.037192 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.072729 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033717 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.060773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197318 Printed all double excitations greater than 0.032643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.5081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0668 % Double Excitation Contribution : 2.9332 % ||T1||/||T2|| : 5.7526 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 | | 0.973836 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.036113 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.050900 | | 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.037288 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.042300 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.035856 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035504 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.057581 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.036221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5187 % Double Excitation Contribution : 99.4813 % ||T1||/||T2|| : 0.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.044491 | | 3 1 | 1 3 | 5 | | 0.053961 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.613260 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.735941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.014404 Printed all double excitations greater than 0.199481 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= 1.672391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702083 19.104641 2 1.672363 45.507316 Converged root to diff. 0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -194.975840638221115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3409 % Double Excitation Contribution : 2.6591 % ||T1||/||T2|| : 6.0503 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 | | 0.985127 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.058069 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.037145 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.072648 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033688 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.060696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0813 % Double Excitation Contribution : 2.9187 % ||T1||/||T2|| : 5.7673 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 | | 0.973915 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.036089 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.050886 | | 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.037260 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.042296 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.035853 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035499 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.056823 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.036218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034168 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.702083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700341 19.057261 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.700341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700339 19.057187 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -195.947865031938420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4133 % Double Excitation Contribution : 2.5867 % ||T1||/||T2|| : 6.1367 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 | | 0.985500 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.056808 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.036388 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.071359 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033263 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.059470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032167 ******************************************************************************* -------------------------- 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= 1.823306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6698350129 18.2271378935 2 1.6345260316 44.4777158457 3 1.6969320890 46.1758710528 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.978368774539803 @@ 3 2 -195.013677755895856 @@ 3 3 -194.951271698417429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2210 % Double Excitation Contribution (+/-): 0.2015 % / 0.5775 % ||T1||/||T2|| : 11.2856 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 | | 0.992894 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.029544 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.018473 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.035101 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2324 % Double Excitation Contribution (+/-): 0.1307 % / 0.6368 % ||T1||/||T2|| : 11.3701 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 | | 0.973029 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | 0.018269 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.019893 | | 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017627 | | 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.018460 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.025775 | | 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.017762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1396 % Double Excitation Contribution (+/-): 53.3533 % / 44.5071 % ||T1||/||T2|| : 0.1479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.126364 | | 3 1 | 1 3 | 5 | | 0.069453 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.325200 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.496701 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.715231 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.252657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.029255 Printed all double excitations greater than 0.197849 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= 1.696932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669510 18.218302 2 1.634457 44.475833 3 1.700548 46.274275 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= 1.700548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669522 18.218622 2 1.634460 44.475924 3 1.700449 46.271576 Converged root to diff. 0.000099 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -194.947754615280076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2246 % Double Excitation Contribution (+/-): 0.2005 % / 0.5748 % ||T1||/||T2|| : 11.3123 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 | | 0.992915 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.029441 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.018405 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034994 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2395 % Double Excitation Contribution (+/-): 0.1303 % / 0.6302 % ||T1||/||T2|| : 11.4236 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 | | 0.973087 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | 0.018237 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.019853 | | 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017622 | | 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.018448 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.024959 | | 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.017756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2207 % Double Excitation Contribution (+/-): 52.4803 % / 45.2990 % ||T1||/||T2|| : 0.1507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.130898 | | 3 1 | 1 3 | 5 | | 0.066735 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.321604 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.502056 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.709220 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.261281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.029804 Printed all double excitations greater than 0.197767 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= 1.634460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669361 18.214251 2 1.634426 44.475007 Converged root to diff. 0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.013777305043021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2263 % Double Excitation Contribution (+/-): 0.2001 % / 0.5737 % ||T1||/||T2|| : 11.3244 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 | | 0.992925 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.029397 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.018376 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034947 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2405 % Double Excitation Contribution (+/-): 0.1301 % / 0.6294 % ||T1||/||T2|| : 11.4309 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 | | 0.973097 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | 0.018222 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.019837 | | 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017617 | | 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.018438 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.024924 | | 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.017751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017430 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.669361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667592 18.166111 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.667592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667589 18.166017 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -195.980614938613570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2470 % Double Excitation Contribution (+/-): 0.1946 % / 0.5583 % ||T1||/||T2|| : 11.4808 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 | | 0.993040 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.028802 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.017992 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034306 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017355 ******************************************************************************* -------------------------- 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= 1.707700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2700877035 34.5608444791 2 1.2830526482 34.9136385711 3 1.4968208730 40.7305678677 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.378116083992410 @@ 4 2 -195.365151139271177 @@ 4 3 -195.151382914484799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6872 % Double Excitation Contribution : 1.3128 % ||T1||/||T2|| : 8.6701 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 | | -0.699513 | | 7 6 | 1 1 | 10 | | 0.699513 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010131 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.008107 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005371 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.004610 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009659 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005031 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009659 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005425 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005425 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006752 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006752 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010131 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005031 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009659 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009659 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.010082 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011549 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011549 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.008107 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005371 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.004610 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005425 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005425 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006752 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006752 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011549 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.010082 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011549 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007304 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005113 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007304 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008094 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005113 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007304 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007304 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008094 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008094 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008094 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006030 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006030 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.005672 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.006302 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.006302 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.005672 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007546 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007169 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.010102 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.006302 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.013011 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006030 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.012008 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007546 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007169 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010102 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.008699 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.021506 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.006302 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006030 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.021506 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.008699 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007546 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.012008 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.021506 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.021506 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.013011 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007546 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004749 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004749 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007874 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005628 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.005628 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.004639 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.008246 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.008246 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007874 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005512 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.005628 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.008246 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.004639 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.005628 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.008246 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005512 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008870 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008870 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008870 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008870 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011851 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012720 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005384 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.010899 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.005084 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014205 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.010118 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012720 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.007550 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008822 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014205 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011851 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.010722 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013968 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.005084 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014205 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.010722 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005384 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.007550 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008822 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014205 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013968 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.010118 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.010899 | | 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.004963 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006814 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.005844 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005588 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008648 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.005844 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.008043 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009779 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.008240 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005588 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011819 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | 0.004687 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.008240 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005109 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.008043 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008648 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011819 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009779 | | 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.004963 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006814 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.004687 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.005109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.004583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5768 % Double Excitation Contribution : 1.4232 % ||T1||/||T2|| : 8.3224 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 | | 0.700176 | | 7 6 | 1 1 | 10 | | 0.700176 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.028832 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.028832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0019 % Double Excitation Contribution : 99.9981 % ||T1||/||T2|| : 0.0043 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 | | 0.002799 | | 7 6 | 1 1 | 10 | | 0.002799 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.940855 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | 0.283767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199998 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= 1.496821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270086 34.560790 2 1.283057 34.913747 3 1.508232 41.041076 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= 1.508232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270087 34.560812 2 1.283057 34.913760 3 1.507651 41.025275 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= 1.507651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270086 34.560811 2 1.283057 34.913759 3 1.507681 41.026083 Converged root to diff. -0.000030 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.140522950410741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6894 % Double Excitation Contribution : 1.3106 % ||T1||/||T2|| : 8.6777 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 | | -0.699520 | | 7 6 | 1 1 | 10 | | 0.699520 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010128 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.008075 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005367 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.004609 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009656 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005023 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009656 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005421 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005421 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006752 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006752 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010128 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005023 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009656 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009656 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.010068 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011546 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011546 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.008075 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005367 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.004609 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005421 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005421 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006752 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006752 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011546 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.010068 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011546 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007299 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005097 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007299 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008092 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005097 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007299 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007299 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008092 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008092 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008092 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006028 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006028 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.005684 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.006299 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.006299 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.005684 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007544 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007165 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.010090 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.006299 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.012988 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006028 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.012003 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007544 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007165 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010090 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.008698 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.021470 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.006299 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006028 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.021470 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.008698 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007544 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.012003 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.021470 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.021470 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.012988 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007544 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004749 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004749 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007871 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005626 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.005626 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.004636 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.008242 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.008242 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007871 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005510 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.005626 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.008242 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.004636 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.005626 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.008242 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005510 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008863 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008863 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008863 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008863 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011847 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012707 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005374 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.010894 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.005079 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014191 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.010106 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012707 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.007547 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008820 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014191 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011847 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.010713 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013964 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.005079 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014191 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.010713 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005374 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.007547 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008820 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014191 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013964 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.010106 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.010894 | | 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.004954 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006783 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.005839 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005586 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008606 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.005839 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.007999 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009776 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.008230 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005586 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011815 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | 0.004686 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.008230 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005105 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.007999 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008606 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011815 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009776 | | 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.004954 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006783 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.004686 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.005105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.004579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5798 % Double Excitation Contribution : 1.4202 % ||T1||/||T2|| : 8.3314 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 | | 0.700187 | | 7 6 | 1 1 | 10 | | 0.700187 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.028792 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.028792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0026 % Double Excitation Contribution : 99.9974 % ||T1||/||T2|| : 0.0051 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 | | 0.003357 | | 7 6 | 1 1 | 10 | | 0.003357 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.939725 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | 0.286369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199997 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= 1.283057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270086 34.560806 2 1.283063 34.913907 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -195.365141270960777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6916 % Double Excitation Contribution : 1.3084 % ||T1||/||T2|| : 8.6848 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 | | -0.699527 | | 7 6 | 1 1 | 10 | | 0.699527 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010125 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.008046 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005364 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.004608 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009652 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005016 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009652 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005418 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005418 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006751 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006751 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010125 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005016 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009652 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009652 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.010055 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011543 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011543 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.008046 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005364 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.004608 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005418 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005418 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006751 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006751 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011543 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.010055 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011543 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007294 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005081 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007294 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008091 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005081 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007294 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007294 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008091 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008091 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008091 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006026 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006026 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.005694 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.006296 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.006296 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.005694 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007541 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007162 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.010079 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.006296 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.012968 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006026 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.012000 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007541 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007162 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010079 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.008698 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.021436 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.006296 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006026 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.021436 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.008698 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007541 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.012000 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.021436 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.021436 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.012968 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007541 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004749 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004749 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007868 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005624 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.005624 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.004633 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.008238 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.008238 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007868 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005509 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.005624 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.008238 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.004633 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.005624 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.008238 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005509 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008856 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008856 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008856 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008856 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011841 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012694 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005365 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.010889 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.005075 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014178 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.010094 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012694 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.007544 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008818 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014178 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011841 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.010703 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013959 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.005075 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014178 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.010703 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005365 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.007544 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008818 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014178 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013959 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.010094 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.010889 | | 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.004943 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006752 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.005835 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005584 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008566 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.005835 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.007957 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009772 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.008221 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005584 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011810 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | 0.004685 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.008221 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005101 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.007957 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008566 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011810 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009772 | | 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.004943 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006752 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.004685 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.005101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.004575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5826 % Double Excitation Contribution : 1.4174 % ||T1||/||T2|| : 8.3399 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 | | 0.700197 | | 7 6 | 1 1 | 10 | | 0.700197 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.028750 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.028750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023811 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.270086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270086 34.560785 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -195.378118275124592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6916 % Double Excitation Contribution : 1.3084 % ||T1||/||T2|| : 8.6848 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 | | -0.699527 | | 7 6 | 1 1 | 10 | | 0.699527 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010125 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.008046 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005364 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.004608 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009652 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005016 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009652 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005418 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005418 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006751 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006751 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010125 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005016 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009652 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009652 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.010055 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011543 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011543 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.008046 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005364 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.004608 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005418 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005418 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006751 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006751 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011543 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.010055 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011543 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007294 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005081 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007294 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008091 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005081 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007294 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007294 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008091 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008091 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008091 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006026 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006026 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.005694 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.006296 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.006296 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.005694 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007541 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007162 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.010079 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.006296 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.012968 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006026 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.012000 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007541 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007162 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010079 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.008698 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.021436 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.006296 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006026 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.021436 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.008698 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007541 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.012000 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.021436 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.021436 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.012968 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007541 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004749 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004749 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007868 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005624 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.005624 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.004633 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.008238 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.008238 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007868 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005509 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.005624 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.008238 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.004633 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.005624 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.008238 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005509 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008856 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008856 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008856 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008856 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011841 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012694 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005365 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.010889 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.005075 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014178 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.010094 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012694 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.007544 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008818 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014178 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011841 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.010703 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013959 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.005075 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014178 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.010703 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005365 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.007544 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008818 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014178 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013959 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.010094 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.010889 | | 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.004943 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006752 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.005835 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005584 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008566 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.005835 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.007957 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009772 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.008221 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005584 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011810 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | 0.004685 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.008221 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005101 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.007957 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008566 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011810 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009772 | | 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.004943 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006752 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.004685 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.005101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.004575 ******************************************************************************* -------------------------- 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= 1.796509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2305296514 33.4844151254 2 1.2699923827 34.5582506690 3 1.4376830977 39.1213471430 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.417674136068882 @@ 4 2 -195.378211404759298 @@ 4 3 -195.210520689771414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6103 % Double Excitation Contribution (+/-): 0.1016 % / 0.2881 % ||T1||/||T2|| : 15.9876 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 | | 0.700363 | | 7 6 | 1 1 | 10 | | 0.700363 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004942 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003236 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.002958 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002778 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004605 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002954 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004833 | | 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002522 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005062 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002987 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004599 | | 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002546 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002717 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.003162 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003418 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004942 | | 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002522 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005062 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002987 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004599 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002954 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004833 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004570 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003640 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.003563 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003672 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002552 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005734 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.003236 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.002958 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002778 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004605 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002717 | | 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | 0.002546 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003418 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.003162 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002552 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005734 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004570 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003640 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.003563 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003672 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.002499 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.002647 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003625 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.002499 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003625 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.004031 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.003075 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.004031 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005017 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005714 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005714 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005017 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003727 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002896 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005246 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003151 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006788 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003008 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003754 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.005815 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006038 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003770 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003727 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002896 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005246 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008274 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.003841 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011733 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003151 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003008 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.005900 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008274 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.003841 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.005815 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006038 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005900 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011733 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006788 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003754 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003770 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003864 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002784 | | 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002609 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004123 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003864 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002822 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002784 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004123 | | 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002609 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002822 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004376 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003500 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004376 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005722 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006352 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002776 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.005808 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.005422 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.002532 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004761 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.004503 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006352 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003677 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004354 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.007022 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005722 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006378 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007303 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.002532 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.007022 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.006378 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002776 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.003677 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004354 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004761 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007303 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.004503 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.005808 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.005422 | | 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | 0.002666 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004899 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002652 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.002796 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002561 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003886 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002778 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.002796 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005602 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004189 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003592 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002561 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004038 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005606 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.003592 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002632 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005602 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003886 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005606 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004189 | | 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | 0.002666 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004899 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002652 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002632 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002778 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.002497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5416 % Double Excitation Contribution (+/-): 0.1120 % / 0.3465 % ||T1||/||T2|| : 14.7354 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 | | 0.702604 | | 7 6 | 1 1 | 10 | | -0.702604 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.015489 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.015489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199541 Printed all double excitations greater than 0.013542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0085 % Double Excitation Contribution (+/-): 0.1331 % / 99.8584 % ||T1||/||T2|| : 0.0092 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 | | 0.006157 | | 7 6 | 1 1 | 10 | | -0.006157 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.942075 | | 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | -0.280655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.001841 Printed all double excitations greater than 0.199992 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= 1.437683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.230509 33.483864 2 1.269979 34.557881 3 1.458377 39.684451 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= 1.458377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.230513 33.483970 2 1.269983 34.557989 3 1.457304 39.655255 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= 1.457304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.230513 33.483965 2 1.269983 34.557983 3 1.457360 39.656777 Converged root to diff. -0.000056 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.190844009192375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6117 % Double Excitation Contribution (+/-): 0.1011 % / 0.2872 % ||T1||/||T2|| : 16.0161 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 | | 0.700364 | | 7 6 | 1 1 | 10 | | 0.700364 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004940 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003193 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.002928 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002775 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004594 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002953 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004830 | | 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002515 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005050 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002986 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004596 | | 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002543 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002714 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.003160 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003417 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004940 | | 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002515 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005050 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002986 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004596 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002953 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004830 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004548 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003633 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.003560 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003671 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002551 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005732 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.003193 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.002928 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002775 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004594 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002714 | | 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | 0.002543 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003417 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.003160 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002551 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005732 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004548 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003633 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.003560 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003671 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.002647 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003620 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003620 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.004029 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.003073 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.004029 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005013 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005689 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005689 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005013 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003722 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002889 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005237 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003148 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006768 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003006 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003748 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.005809 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006036 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003768 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003722 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002889 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005237 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008236 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.003840 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011699 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003148 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003006 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.005880 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008236 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.003840 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.005809 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006036 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005880 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011699 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006768 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003748 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003768 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003862 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002783 | | 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002607 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004120 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003862 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002821 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002783 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004120 | | 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002607 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002821 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004369 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003496 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004369 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005718 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006341 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002768 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.005802 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.005418 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.002529 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004750 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.004492 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006341 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003675 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004353 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.007011 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005718 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006364 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007299 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.002529 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.007011 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.006364 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002768 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.003675 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004353 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004750 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007299 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.004492 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.005802 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.005418 | | 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | 0.002656 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004874 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002628 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.002793 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002560 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003853 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002774 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.002793 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005566 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004188 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003585 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002560 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004037 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005603 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.003585 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002629 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005566 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003853 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005603 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004188 | | 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | 0.002656 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004874 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002628 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002629 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002774 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.002493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5436 % Double Excitation Contribution (+/-): 0.1114 % / 0.3450 % ||T1||/||T2|| : 14.7681 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 | | 0.702610 | | 7 6 | 1 1 | 10 | | -0.702610 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.015449 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.015449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.013512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0165 % Double Excitation Contribution (+/-): 0.1373 % / 99.8462 % ||T1||/||T2|| : 0.0129 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 | | 0.008763 | | 7 6 | 1 1 | 10 | | -0.008763 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.940043 | | 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | -0.285183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.002570 Printed all double excitations greater than 0.199983 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= 1.269983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.230508 33.483821 2 1.269981 34.557929 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -195.378223243311481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6122 % Double Excitation Contribution (+/-): 0.1009 % / 0.2868 % ||T1||/||T2|| : 16.0278 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 | | 0.700366 | | 7 6 | 1 1 | 10 | | 0.700366 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004938 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003182 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.002919 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002775 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004589 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002951 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004828 | | 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002514 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005045 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002984 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004594 | | 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002541 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002712 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.003159 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003416 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004938 | | 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002514 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005045 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002984 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004594 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002951 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004828 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004542 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003631 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.003559 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003670 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002551 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005730 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.003182 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.002919 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002775 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004589 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002712 | | 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | 0.002541 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003416 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.003159 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002551 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005730 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004542 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003631 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.003559 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003670 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.002646 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003618 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003618 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.004028 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.003072 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.004028 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005008 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005682 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005682 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005008 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003721 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002886 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005233 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003147 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006762 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003005 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003745 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.005808 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006032 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003768 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003721 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002886 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005233 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008224 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.003839 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011688 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003147 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003005 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.005873 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008224 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.003839 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.005808 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006032 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005873 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011688 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006762 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003745 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003768 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003860 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002782 | | 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002606 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004118 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003860 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002820 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002782 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004118 | | 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002606 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002820 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004367 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003495 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004367 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005714 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006336 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002765 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.005798 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.005415 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.002526 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004744 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.004489 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006336 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003672 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004351 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.007005 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005714 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006360 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007295 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.002526 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.007005 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.006360 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002765 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.003672 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004351 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004744 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007295 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.004489 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.005798 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.005415 | | 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | 0.002653 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004866 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002619 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.002790 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002558 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003843 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002771 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.002790 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005554 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004185 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003582 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002558 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004035 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005599 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.003582 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002627 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005554 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003843 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005599 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004185 | | 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | 0.002653 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004866 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002619 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002627 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002771 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.002491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5444 % Double Excitation Contribution (+/-): 0.1112 % / 0.3444 % ||T1||/||T2|| : 14.7807 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 | | 0.702613 | | 7 6 | 1 1 | 10 | | -0.702613 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.015435 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.015435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013500 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.230508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.230501 33.483636 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -195.417702771006759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6122 % Double Excitation Contribution (+/-): 0.1009 % / 0.2868 % ||T1||/||T2|| : 16.0278 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 | | 0.700366 | | 7 6 | 1 1 | 10 | | 0.700366 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004938 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003182 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.002919 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002775 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004589 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002951 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004828 | | 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002514 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005045 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002984 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004594 | | 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002541 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002712 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.003159 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003416 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004938 | | 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002514 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005045 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002984 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004594 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002951 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004828 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004542 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003631 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.003559 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003670 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002551 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005730 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.003182 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.002919 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002775 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004589 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002712 | | 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | 0.002541 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003416 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.003159 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002551 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005730 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004542 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003631 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.003559 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003670 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.002646 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003618 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003618 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.004028 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.003072 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.004028 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005008 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005682 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005682 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005008 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003721 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002886 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005233 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003147 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006762 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003005 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003745 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.005808 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006032 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003768 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003721 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002886 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005233 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008224 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.003839 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011688 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003147 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003005 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.005873 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008224 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.003839 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.005808 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006032 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005873 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011688 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006762 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003745 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003768 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003860 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002782 | | 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002606 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004118 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003860 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002820 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002782 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004118 | | 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002606 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002820 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004367 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003495 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004367 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005714 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006336 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002765 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.005798 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.005415 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.002526 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004744 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.004489 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006336 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003672 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004351 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.007005 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005714 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006360 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007295 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.002526 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.007005 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.006360 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002765 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.003672 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004351 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004744 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007295 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.004489 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.005798 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.005415 | | 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | 0.002653 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004866 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002619 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.002790 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002558 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003843 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002771 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.002790 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005554 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004185 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003582 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002558 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004035 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005599 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.003582 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002627 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005554 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003843 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005599 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004185 | | 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | 0.002653 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004866 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002619 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002627 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002771 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.002491 ******************************************************************************* -------------------------- 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= 1.488652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8566678817 23.3111188702 2 0.9294929175 25.2927888974 3 1.4956307728 40.6981835936 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.791535905713033 @@ 5 2 -195.718710869990389 @@ 5 3 -195.152573014696316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4512 % Double Excitation Contribution : 1.5488 % ||T1||/||T2|| : 7.9728 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 | | 0.701117 | | 3 7 | 1 1 | 35 | | -0.701117 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031387 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.033786 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.031387 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.033786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3513 % Double Excitation Contribution : 1.6487 % ||T1||/||T2|| : 7.7235 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 | | 0.698264 | | 3 7 | 1 1 | 35 | | 0.698264 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031245 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.032331 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.031245 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.032331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6166 % Double Excitation Contribution : 3.3834 % ||T1||/||T2|| : 5.3438 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 | | 0.960311 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | -0.055324 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.038173 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.058539 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.058539 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.045637 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.045455 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.040198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196587 Printed all double excitations greater than 0.036788 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= 1.495631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856671 23.311197 2 0.929495 25.292842 3 1.495647 40.698624 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.152556826370017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4512 % Double Excitation Contribution : 1.5488 % ||T1||/||T2|| : 7.9728 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 | | 0.701117 | | 3 7 | 1 1 | 35 | | -0.701117 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031387 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.033786 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.031387 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.033786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3513 % Double Excitation Contribution : 1.6487 % ||T1||/||T2|| : 7.7235 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 | | 0.698264 | | 3 7 | 1 1 | 35 | | 0.698264 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031245 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.032331 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.031245 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.032331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6166 % Double Excitation Contribution : 3.3834 % ||T1||/||T2|| : 5.3438 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 | | 0.960311 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | -0.055324 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.038173 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.058539 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.058539 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.045637 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.045455 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.040198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196587 Printed all double excitations greater than 0.036788 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.929495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856505 23.306674 2 0.929399 25.290231 Converged root to diff. 0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -195.718804884558551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4604 % Double Excitation Contribution : 1.5396 % ||T1||/||T2|| : 7.9969 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 | | 0.701151 | | 3 7 | 1 1 | 35 | | -0.701151 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031308 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.033678 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.031308 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.033678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3607 % Double Excitation Contribution : 1.6393 % ||T1||/||T2|| : 7.7462 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 | | 0.698290 | | 3 7 | 1 1 | 35 | | 0.698290 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031155 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.032225 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.031155 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.032225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025607 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856488 23.306212 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -195.791716235224357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4613 % Double Excitation Contribution : 1.5387 % ||T1||/||T2|| : 7.9995 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 | | 0.701154 | | 3 7 | 1 1 | 35 | | -0.701154 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031300 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.033668 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.031300 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.033668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024808 ******************************************************************************* -------------------------- 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= 1.423647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7824757231 21.2922475352 2 0.8261425280 22.4804817420 3 1.4300107569 38.9125721297 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.865728064385479 @@ 5 2 -195.822061259433610 @@ 5 3 -195.218193030572650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6107 % Double Excitation Contribution (+/-): 0.1042 % / 0.2852 % ||T1||/||T2|| : 15.9957 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 | | 0.701558 | | 3 7 | 1 1 | 35 | | 0.701558 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015856 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5613 % Double Excitation Contribution (+/-): 0.1025 % / 0.3362 % ||T1||/||T2|| : 15.0643 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 | | -0.704438 | | 3 7 | 1 1 | 35 | | 0.704438 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016228 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199561 Printed all double excitations greater than 0.013247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0792 % Double Excitation Contribution (+/-): 0.2782 % / 0.6426 % ||T1||/||T2|| : 10.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.276565 | | 5 1 | 1 3 | 13 | | 0.944634 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.024591 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.028790 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.024591 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.028790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019192 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= 1.430011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782480 21.292364 2 0.826146 22.480582 3 1.430027 38.913001 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.218177274736320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6107 % Double Excitation Contribution (+/-): 0.1042 % / 0.2852 % ||T1||/||T2|| : 15.9957 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 | | 0.701558 | | 3 7 | 1 1 | 35 | | 0.701558 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015856 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5613 % Double Excitation Contribution (+/-): 0.1025 % / 0.3362 % ||T1||/||T2|| : 15.0643 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 | | -0.704438 | | 3 7 | 1 1 | 35 | | 0.704438 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016228 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199561 Printed all double excitations greater than 0.013247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0792 % Double Excitation Contribution (+/-): 0.2782 % / 0.6426 % ||T1||/||T2|| : 10.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.276565 | | 5 1 | 1 3 | 13 | | 0.944634 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.024591 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.028790 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.024591 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.028790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019192 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.826146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782223 21.285376 2 0.825948 22.475189 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782223 21.285373 2 0.825948 22.475186 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -195.822255865606706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6132 % Double Excitation Contribution (+/-): 0.1035 % / 0.2833 % ||T1||/||T2|| : 16.0469 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 | | 0.701567 | | 3 7 | 1 1 | 35 | | 0.701567 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015774 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199613 Printed all double excitations greater than 0.012439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5640 % Double Excitation Contribution (+/-): 0.1018 % / 0.3342 % ||T1||/||T2|| : 15.1108 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 | | -0.704449 | | 3 7 | 1 1 | 35 | | 0.704449 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016140 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.013207 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.782223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782201 21.284772 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -195.866002774360624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6132 % Double Excitation Contribution (+/-): 0.1035 % / 0.2833 % ||T1||/||T2|| : 16.0469 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 | | 0.701567 | | 3 7 | 1 1 | 35 | | 0.701567 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015774 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199613 Printed all double excitations greater than 0.012439 ******************************************************************************* -------------------------- 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= 1.685720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8654820866 23.5509655854 2 1.2174178077 33.1276237082 3 1.5433545836 41.9968145479 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.782721700845002 @@ 6 2 -195.430785979791807 @@ 6 3 -195.104849203799091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5971 % Double Excitation Contribution : 2.4029 % ||T1||/||T2|| : 6.3731 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 | | 0.983816 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.035557 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036870 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.067682 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.048831 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.031488 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.034629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197583 Printed all double excitations greater than 0.031002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0340 % Double Excitation Contribution : 1.9660 % ||T1||/||T2|| : 7.0615 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 | | 0.984242 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.042157 | | 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.028533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5456 % Double Excitation Contribution : 98.4544 % ||T1||/||T2|| : 0.1253 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 | | -0.030683 | | 2 5 | 1 2 | 16 | | 0.065913 | | 5 2 | 1 1 | 7 | | 0.099536 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.702249 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.655366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.024865 Printed all double excitations greater than 0.198448 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= 1.543355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865327 23.546735 2 1.217378 33.126531 3 1.548325 42.132068 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= 1.548325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865332 23.546893 2 1.217380 33.126587 3 1.548163 42.127652 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= 1.548163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865332 23.546888 2 1.217380 33.126585 3 1.548168 42.127796 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.100035729008624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6070 % Double Excitation Contribution : 2.3930 % ||T1||/||T2|| : 6.3865 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 | | 0.983867 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.035473 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036602 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.067562 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.048712 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.031437 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.034541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0387 % Double Excitation Contribution : 1.9613 % ||T1||/||T2|| : 7.0702 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 | | 0.984268 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.042089 | | 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.028482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6323 % Double Excitation Contribution : 98.3677 % ||T1||/||T2|| : 0.1288 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 | | -0.030762 | | 2 5 | 1 2 | 16 | | 0.067833 | | 5 2 | 1 1 | 7 | | 0.102542 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.703958 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.652412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.025553 Printed all double excitations greater than 0.198361 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= 1.217380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865016 23.538274 2 1.217298 33.124352 Converged root to diff. 0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -195.430906208084167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6273 % Double Excitation Contribution : 2.3727 % ||T1||/||T2|| : 6.4145 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 | | 0.983971 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.035292 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036057 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.067297 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.048459 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.031342 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.034362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197613 Printed all double excitations greater than 0.030807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0485 % Double Excitation Contribution : 1.9515 % ||T1||/||T2|| : 7.0882 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 | | 0.984319 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.041942 | | 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.028370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027939 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.865016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864734 23.530601 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.864734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864733 23.530595 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 -195.783470312406649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6458 % Double Excitation Contribution : 2.3542 % ||T1||/||T2|| : 6.4402 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 | | 0.984067 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.035127 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.035571 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.067059 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.048230 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.031248 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.034195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030687 ******************************************************************************* -------------------------- 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= 1.665699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8561439865 23.2968629552 2 1.1656520750 31.7190064670 3 1.5185250720 41.3211691661 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.792059800966484 @@ 6 2 -195.482551712480927 @@ 6 3 -195.129678715467037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3806 % Double Excitation Contribution (+/-): 0.1300 % / 0.4894 % ||T1||/||T2|| : 12.6664 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 | | 0.993838 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028436 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.017922 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.025098 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.016358 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.019262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3870 % Double Excitation Contribution (+/-): 0.1666 % / 0.4464 % ||T1||/||T2|| : 12.7326 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 | | 0.984425 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.020505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8672 % Double Excitation Contribution (+/-): 11.8786 % / 86.2542 % ||T1||/||T2|| : 0.1379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 16 | | -0.092874 | | 5 2 | 1 1 | 7 | | 0.095218 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.513867 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.340232 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.738707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.027329 Printed all double excitations greater than 0.198124 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= 1.518525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855969 23.292101 2 1.165609 31.717824 3 1.523596 41.459149 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= 1.523596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855977 23.292315 2 1.165612 31.717909 3 1.523430 41.454634 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= 1.523430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855977 23.292308 2 1.165612 31.717906 3 1.523435 41.454782 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.124768535582717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3830 % Double Excitation Contribution (+/-): 0.1295 % / 0.4874 % ||T1||/||T2|| : 12.6920 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 | | 0.993851 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028372 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.017869 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.025039 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.016332 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.019206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3892 % Double Excitation Contribution (+/-): 0.1659 % / 0.4449 % ||T1||/||T2|| : 12.7560 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 | | 0.984432 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.020472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9829 % Double Excitation Contribution (+/-): 11.9411 % / 86.0760 % ||T1||/||T2|| : 0.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 16 | | -0.095851 | | 5 2 | 1 1 | 7 | | 0.098318 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.516806 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.341062 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.736211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.028163 Printed all double excitations greater than 0.198007 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= 1.165612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855604 23.282168 2 1.165518 31.715367 Converged root to diff. 0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -195.482685470374889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3883 % Double Excitation Contribution (+/-): 0.1285 % / 0.4832 % ||T1||/||T2|| : 12.7467 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 | | 0.993877 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028233 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.017741 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.024907 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.016276 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.019080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3940 % Double Excitation Contribution (+/-): 0.1644 % / 0.4416 % ||T1||/||T2|| : 12.8064 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 | | 0.984453 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.020392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015570 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855335 23.274859 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855335 23.274851 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 -195.792868732008003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3923 % Double Excitation Contribution (+/-): 0.1277 % / 0.4800 % ||T1||/||T2|| : 12.7888 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 | | 0.993899 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028128 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.017651 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.024812 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.016235 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.018989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015591 ******************************************************************************* -------------------------- 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= 1.685720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8654820866 23.5509655854 2 1.2174178077 33.1276237082 3 1.5433545836 41.9968145479 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.782721700845002 @@ 7 2 -195.430785979791835 @@ 7 3 -195.104849203799091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5971 % Double Excitation Contribution : 2.4029 % ||T1||/||T2|| : 6.3731 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 | | 0.983816 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036870 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.035557 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.031488 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.034629 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.048831 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.067682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197583 Printed all double excitations greater than 0.031002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0340 % Double Excitation Contribution : 1.9660 % ||T1||/||T2|| : 7.0615 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 | | 0.984242 | +-----------------------------------------------------------------------------+ | 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.028533 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.042157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5456 % Double Excitation Contribution : 98.4544 % ||T1||/||T2|| : 0.1253 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 | | -0.030683 | | 3 5 | 1 2 | 16 | | 0.065913 | | 5 3 | 1 1 | 8 | | 0.099536 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.702249 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.655366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.024865 Printed all double excitations greater than 0.198448 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= 1.543355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865327 23.546735 2 1.217378 33.126531 3 1.548325 42.132068 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= 1.548325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865332 23.546893 2 1.217380 33.126587 3 1.548163 42.127652 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= 1.548163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865332 23.546888 2 1.217380 33.126585 3 1.548168 42.127796 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.100035729008624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6070 % Double Excitation Contribution : 2.3930 % ||T1||/||T2|| : 6.3865 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 | | 0.983867 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036602 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.035473 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.031437 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.034541 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.048712 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.067562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0387 % Double Excitation Contribution : 1.9613 % ||T1||/||T2|| : 7.0702 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 | | 0.984268 | +-----------------------------------------------------------------------------+ | 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.028482 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.042089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6323 % Double Excitation Contribution : 98.3677 % ||T1||/||T2|| : 0.1288 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 | | -0.030762 | | 3 5 | 1 2 | 16 | | 0.067833 | | 5 3 | 1 1 | 8 | | 0.102542 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.703958 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.652412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.025553 Printed all double excitations greater than 0.198361 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= 1.217380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865016 23.538274 2 1.217298 33.124352 Converged root to diff. 0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -195.430906208084167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6273 % Double Excitation Contribution : 2.3727 % ||T1||/||T2|| : 6.4145 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 | | 0.983971 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036057 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.035292 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.031342 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.034362 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.048459 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.067297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197613 Printed all double excitations greater than 0.030807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0485 % Double Excitation Contribution : 1.9515 % ||T1||/||T2|| : 7.0882 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 | | 0.984319 | +-----------------------------------------------------------------------------+ | 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.028370 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.041942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027939 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.865016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864734 23.530601 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.864734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864733 23.530595 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 -195.783470312406649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6458 % Double Excitation Contribution : 2.3542 % ||T1||/||T2|| : 6.4402 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 | | 0.984067 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.035571 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.035127 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.031248 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.034195 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.048230 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.067059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030687 ******************************************************************************* -------------------------- 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= 1.665699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8561439865 23.2968629552 2 1.1656520750 31.7190064670 3 1.5185250720 41.3211691661 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.792059800966484 @@ 7 2 -195.482551712480927 @@ 7 3 -195.129678715467037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3806 % Double Excitation Contribution (+/-): 0.1300 % / 0.4894 % ||T1||/||T2|| : 12.6664 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 | | 0.993838 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.017922 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.016358 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.019262 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.025098 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3870 % Double Excitation Contribution (+/-): 0.1666 % / 0.4464 % ||T1||/||T2|| : 12.7326 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 | | 0.984425 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.020505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8672 % Double Excitation Contribution (+/-): 11.8786 % / 86.2542 % ||T1||/||T2|| : 0.1379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 16 | | -0.092874 | | 5 3 | 1 1 | 8 | | 0.095218 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.513867 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.340232 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.738707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.027329 Printed all double excitations greater than 0.198124 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= 1.518525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855969 23.292101 2 1.165609 31.717824 3 1.523596 41.459149 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= 1.523596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855977 23.292315 2 1.165612 31.717909 3 1.523430 41.454634 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= 1.523430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855977 23.292308 2 1.165612 31.717906 3 1.523435 41.454782 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.124768535582717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3830 % Double Excitation Contribution (+/-): 0.1295 % / 0.4874 % ||T1||/||T2|| : 12.6920 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 | | 0.993851 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.017869 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.016332 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.019206 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.025039 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3892 % Double Excitation Contribution (+/-): 0.1659 % / 0.4449 % ||T1||/||T2|| : 12.7560 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 | | 0.984432 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.020472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9829 % Double Excitation Contribution (+/-): 11.9411 % / 86.0760 % ||T1||/||T2|| : 0.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 16 | | -0.095851 | | 5 3 | 1 1 | 8 | | 0.098318 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.516806 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.341062 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.736211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.028163 Printed all double excitations greater than 0.198007 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= 1.165612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855604 23.282168 2 1.165518 31.715367 Converged root to diff. 0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -195.482685470374889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3883 % Double Excitation Contribution (+/-): 0.1285 % / 0.4832 % ||T1||/||T2|| : 12.7467 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 | | 0.993877 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.017741 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.016276 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.019080 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.024907 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3940 % Double Excitation Contribution (+/-): 0.1644 % / 0.4416 % ||T1||/||T2|| : 12.8064 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 | | 0.984453 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.020392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015570 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855335 23.274859 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855335 23.274851 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 -195.792868732008031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3923 % Double Excitation Contribution (+/-): 0.1277 % / 0.4800 % ||T1||/||T2|| : 12.7888 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 | | 0.993899 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.017651 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.016235 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.018989 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.024812 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015591 ******************************************************************************* -------------------------- 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= 1.766915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8567725332 23.3139665813 2 0.8584671326 23.3600789757 3 1.5623259670 42.5130521483 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.791431254254178 @@ 8 2 -195.789736654888458 @@ 8 3 -195.085877820481414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4459 % Double Excitation Contribution : 1.5541 % ||T1||/||T2|| : 7.9589 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 | | 0.701098 | | 3 6 | 1 1 | 10 | | 0.701098 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.033117 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.033117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4898 % Double Excitation Contribution : 1.5102 % ||T1||/||T2|| : 8.0757 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 | | -0.701130 | | 3 6 | 1 1 | 10 | | 0.701131 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.032965 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.032965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 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 | | 0.009594 | | 3 6 | 1 1 | 10 | | -0.009594 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.703574 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.703574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.002745 Printed all double excitations greater than 0.199981 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= 1.562326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856693 23.311808 2 0.858389 23.357946 3 1.572671 42.794553 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= 1.572671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856698 23.311928 2 0.858393 23.358068 3 1.572177 42.781123 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= 1.572177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856697 23.311922 2 0.858393 23.358062 3 1.572201 42.781764 Converged root to diff. -0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.076002824341089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4499 % Double Excitation Contribution : 1.5501 % ||T1||/||T2|| : 7.9694 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 | | 0.701112 | | 3 6 | 1 1 | 10 | | 0.701112 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.033052 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.033052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4933 % Double Excitation Contribution : 1.5067 % ||T1||/||T2|| : 8.0852 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 | | -0.701143 | | 3 6 | 1 1 | 10 | | 0.701143 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.032906 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.032906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.7818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0187 % Double Excitation Contribution : 99.9813 % ||T1||/||T2|| : 0.0137 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 | | 0.009545 | | 3 6 | 1 1 | 10 | | -0.009545 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.703482 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.703482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.002733 Printed all double excitations greater than 0.199981 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.858393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856487 23.306204 2 0.858180 23.352274 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.858180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856487 23.306203 2 0.858180 23.352273 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 -195.790023530469966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4614 % Double Excitation Contribution : 1.5386 % ||T1||/||T2|| : 7.9997 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 | | 0.701154 | | 3 6 | 1 1 | 10 | | 0.701154 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.032867 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.032867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5037 % Double Excitation Contribution : 1.4963 % ||T1||/||T2|| : 8.1136 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 | | -0.701182 | | 3 6 | 1 1 | 10 | | 0.701182 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.032721 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.032721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024465 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856487 23.306189 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 -195.791717072319727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4614 % Double Excitation Contribution : 1.5386 % ||T1||/||T2|| : 7.9997 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 | | 0.701154 | | 3 6 | 1 1 | 10 | | 0.701154 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.032867 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.032867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024808 ******************************************************************************* -------------------------- 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= 1.753125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8262828300 22.4842995543 2 0.8607270128 23.4215734440 3 1.5702417360 42.7284511822 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.821920957407627 @@ 8 2 -195.787476774690049 @@ 8 3 -195.077962051397549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5595 % Double Excitation Contribution (+/-): 0.1029 % / 0.3376 % ||T1||/||T2|| : 15.0343 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 | | 0.704431 | | 3 6 | 1 1 | 10 | | 0.704431 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015410 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199559 Printed all double excitations greater than 0.013274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5173 % Double Excitation Contribution (+/-): 0.1150 % / 0.3677 % ||T1||/||T2|| : 14.3591 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 | | -0.704779 | | 3 6 | 1 1 | 10 | | 0.704779 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015564 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.015564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0068 % Double Excitation Contribution (+/-): 0.0571 % / 99.9362 % ||T1||/||T2|| : 0.0082 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 | | -0.005585 | | 3 6 | 1 1 | 10 | | -0.005585 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.702833 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.702833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.001644 Printed all double excitations greater than 0.199993 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= 1.570242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826203 22.482119 2 0.860652 23.419542 3 1.578267 42.946835 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= 1.578267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826208 22.482255 2 0.860657 23.419681 3 1.577932 42.937718 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= 1.577932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826207 22.482249 2 0.860657 23.419675 3 1.577946 42.938100 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.070257616971702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5605 % Double Excitation Contribution (+/-): 0.1026 % / 0.3369 % ||T1||/||T2|| : 15.0501 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 | | 0.704435 | | 3 6 | 1 1 | 10 | | 0.704435 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015390 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199560 Printed all double excitations greater than 0.013260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5185 % Double Excitation Contribution (+/-): 0.1147 % / 0.3668 % ||T1||/||T2|| : 14.3766 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 | | -0.704784 | | 3 6 | 1 1 | 10 | | 0.704784 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015538 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.015538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199518 Printed all double excitations greater than 0.013878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0067 % Double Excitation Contribution (+/-): 0.0579 % / 99.9354 % ||T1||/||T2|| : 0.0082 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 | | -0.005557 | | 3 6 | 1 1 | 10 | | -0.005557 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.702753 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.702753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.001640 Printed all double excitations greater than 0.199993 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.860657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825957 22.475441 2 0.860416 23.413117 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.860416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825957 22.475438 2 0.860416 23.413114 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 -195.787787671900134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5638 % Double Excitation Contribution (+/-): 0.1019 % / 0.3343 % ||T1||/||T2|| : 15.1083 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 | | 0.704448 | | 3 6 | 1 1 | 10 | | 0.704448 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015295 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.013209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5228 % Double Excitation Contribution (+/-): 0.1137 % / 0.3636 % ||T1||/||T2|| : 14.4408 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 | | -0.704800 | | 3 6 | 1 1 | 10 | | 0.704800 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015433 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.015433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199522 Printed all double excitations greater than 0.013817 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825942 22.475022 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -195.822261903272306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5638 % Double Excitation Contribution (+/-): 0.1019 % / 0.3343 % ||T1||/||T2|| : 15.1083 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 | | 0.704448 | | 3 6 | 1 1 | 10 | | 0.704448 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015295 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.013209 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -196.3025121386 Total MP2 energy: -196.6379734227 Total CC2 energy: -196.6389731393 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2858978 | 34.99106 | 282221.951 | 99.09 | | ^1Ag | 2 | 1.4443018 | 39.30145 | 316987.609 | 98.42 | | ^1Ag | 3 | 1.6273945 | 44.28366 | 357171.810 | 97.36 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1712688 | 31.87185 | 257063.783 | 99.74 | | ^3Ag | 2 | 1.2329262 | 33.54963 | 270596.022 | 99.67 | | ^3Ag | 3 | 1.5043869 | 40.93645 | 330174.752 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6930894 | 18.85992 | 152115.530 | 97.96 | | ^1B3u | 2 | 1.6766805 | 45.62480 | 367988.827 | 98.33 | | ^1B3u | 3 | 1.9378203 | 52.73077 | 425302.389 | 97.19 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6600142 | 17.95990 | 144856.373 | 99.33 | | ^3B3u | 2 | 1.6383420 | 44.58155 | 359574.497 | 99.50 | | ^3B3u | 3 | 1.9094104 | 51.95770 | 419067.130 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6930894 | 18.85992 | 152115.530 | 97.96 | | ^1B2u | 2 | 1.6766805 | 45.62480 | 367988.827 | 98.33 | | ^1B2u | 3 | 1.9378203 | 52.73077 | 425302.389 | 97.19 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6600142 | 17.95990 | 144856.373 | 99.33 | | ^3B2u | 2 | 1.6383420 | 44.58155 | 359574.497 | 99.50 | | ^3B2u | 3 | 1.9094104 | 51.95770 | 419067.130 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2726048 | 34.62934 | 279304.477 | 99.00 | | ^1B1g | 2 | 1.2858978 | 34.99106 | 282221.948 | 98.95 | | ^1B1g | 3 | 1.9165959 | 52.15323 | 420644.166 | 97.14 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2329260 | 33.54962 | 270595.982 | 99.67 | | ^3B1g | 2 | 1.2732612 | 34.64720 | 279448.531 | 99.64 | | ^3B1g | 3 | 1.8910764 | 51.45881 | 415043.288 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8580666 | 23.34918 | 188323.849 | 98.87 | | ^1B1u | 2 | 0.9325578 | 25.37619 | 204672.784 | 98.77 | | ^1B1u | 3 | 1.4864188 | 40.44751 | 326231.220 | 97.43 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7836461 | 21.32410 | 171990.441 | 99.67 | | ^3B1u | 2 | 0.8269953 | 22.50369 | 181504.479 | 99.63 | | ^3B1u | 3 | 1.4235722 | 38.73737 | 312437.983 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.8659063 | 23.56251 | 190044.472 | 98.41 | | ^1B2g | 2 | 1.2183192 | 33.15215 | 267390.155 | 98.58 | | ^1B2g | 3 | 1.7602664 | 47.89929 | 386333.814 | 97.18 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.8550490 | 23.26707 | 187661.566 | 99.52 | | ^3B2g | 2 | 1.1666601 | 31.74644 | 256052.302 | 99.54 | | ^3B2g | 3 | 1.7295387 | 47.06314 | 379589.867 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.8659063 | 23.56251 | 190044.472 | 98.41 | | ^1B3g | 2 | 1.2183192 | 33.15215 | 267390.155 | 98.58 | | ^1B3g | 3 | 1.7602664 | 47.89929 | 386333.814 | 97.18 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.8550490 | 23.26707 | 187661.566 | 99.52 | | ^3B3g | 2 | 1.1666601 | 31.74644 | 256052.302 | 99.54 | | ^3B3g | 3 | 1.7295387 | 47.06314 | 379589.867 | 99.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8580667 | 23.34918 | 188323.873 | 98.87 | | ^1Au | 2 | 0.8599786 | 23.40121 | 188743.487 | 98.88 | | ^1Au | 3 | 2.3425377 | 63.74369 | 514127.592 | 97.41 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8269954 | 22.50369 | 181504.508 | 99.63 | | ^3Au | 2 | 0.8619204 | 23.45405 | 189169.670 | 99.61 | | ^3Au | 3 | 2.3125142 | 62.92671 | 507538.199 | 99.15 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.3530753031 2 ^1Ag -195.1946713075 3 ^1Ag -195.0115786138 1 ^3Ag -195.4677043502 2 ^3Ag -195.4060469316 3 ^3Ag -195.1345862625 1 ^1B3u -195.9458837825 2 ^1B3u -194.9622926584 3 ^1B3u -194.7011528518 1 ^3B3u -195.9789589348 2 ^3B3u -195.0006311689 3 ^3B3u -194.7295627825 1 ^1B2u -195.9458837825 2 ^1B2u -194.9622926584 3 ^1B2u -194.7011528518 1 ^3B2u -195.9789589348 2 ^3B2u -195.0006311689 3 ^3B2u -194.7295627825 1 ^1B1g -195.3663682924 2 ^1B1g -195.3530753165 3 ^1B1g -194.7223772793 1 ^3B1g -195.4060471168 2 ^3B1g -195.3657119353 3 ^3B1g -194.7478967568 1 ^1B1u -195.7809065402 2 ^1B1u -195.7064153084 3 ^1B1u -195.1525543188 1 ^3B1u -195.8553270224 2 ^3B1u -195.8119778735 3 ^3B1u -195.2154009297 1 ^1B2g -195.7730668057 2 ^1B2g -195.4206539405 3 ^1B2g -194.8787067479 1 ^3B2g -195.7839241243 2 ^3B2g -195.4723130005 3 ^3B2g -194.9094344308 1 ^1B3g -195.7730668057 2 ^1B3g -195.4206539405 3 ^1B3g -194.8787067479 1 ^3B3g -195.7839241243 2 ^3B3g -195.4723130005 3 ^3B3g -194.9094344308 1 ^1Au -195.7809064317 2 ^1Au -195.7789945260 3 ^1Au -194.2964354441 1 ^3Au -195.8119777434 2 ^3Au -195.7770526965 3 ^3Au -194.3264589305 Total SCF energy: -196.3025121386 Total RSTAR energy: -196.6389731393 Total CCSD energy: -196.6448394845 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2830745 | 34.91423 | 281602.292 | 98.84 | | ^1Ag | 2 | 1.4404763 | 39.19736 | 316148.010 | 97.81 | | ^1Ag | 3 | 1.6166763 | 43.99200 | 354819.436 | 92.45 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1681320 | 31.78649 | 256375.341 | 99.72 | | ^3Ag | 2 | 1.2303288 | 33.47895 | 270025.949 | 99.63 | | ^3Ag | 3 | 1.4986831 | 40.78124 | 328922.913 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6949445 | 18.91040 | 152522.692 | 97.68 | | ^1B3u | 2 | 1.6702389 | 45.44951 | 366575.057 | 97.63 | | ^1B3u | 3 | 1.8574871 | 50.54480 | 407671.303 | 3.63 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6618790 | 18.01064 | 145265.651 | 99.33 | | ^3B3u | 2 | 1.6322158 | 44.41485 | 358229.953 | 99.36 | | ^3B3u | 3 | 1.8233059 | 49.61468 | 400169.389 | 23.66 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6949445 | 18.91040 | 152522.692 | 97.68 | | ^1B2u | 2 | 1.6702389 | 45.44951 | 366575.057 | 97.63 | | ^1B2u | 3 | 1.8574871 | 50.54480 | 407671.303 | 3.63 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6618790 | 18.01064 | 145265.651 | 99.33 | | ^3B2u | 2 | 1.6322158 | 44.41485 | 358229.953 | 99.36 | | ^3B2u | 3 | 1.8233059 | 49.61468 | 400169.389 | 23.66 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2700240 | 34.55911 | 278738.055 | 98.74 | | ^1B1g | 2 | 1.2830744 | 34.91423 | 281602.273 | 98.64 | | ^1B1g | 3 | 1.7077002 | 46.46889 | 374796.866 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2303288 | 33.47895 | 270025.946 | 99.63 | | ^3B1g | 2 | 1.2697353 | 34.55126 | 278674.692 | 99.57 | | ^3B1g | 3 | 1.7965086 | 48.88549 | 394288.056 | 5.53 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8554980 | 23.27928 | 187760.102 | 98.53 | | ^1B1u | 2 | 0.9293023 | 25.28760 | 203958.284 | 98.44 | | ^1B1u | 3 | 1.4886517 | 40.50827 | 326721.289 | 97.07 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7806807 | 21.24340 | 171339.609 | 99.63 | | ^3B1u | 2 | 0.8247713 | 22.44317 | 181016.369 | 99.59 | | ^3B1u | 3 | 1.4236470 | 38.73940 | 312454.390 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.8618456 | 23.45201 | 189153.246 | 97.87 | | ^1B2g | 2 | 1.2159439 | 33.08752 | 266868.840 | 98.19 | | ^1B2g | 3 | 1.6857203 | 45.87078 | 369972.838 | 18.32 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.8520738 | 23.18611 | 187008.580 | 99.45 | | ^3B2g | 2 | 1.1641216 | 31.67736 | 255495.148 | 99.45 | | ^3B2g | 3 | 1.6656993 | 45.32598 | 365578.736 | 24.04 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.8618456 | 23.45201 | 189153.246 | 97.87 | | ^1B3g | 2 | 1.2159439 | 33.08752 | 266868.840 | 98.19 | | ^1B3g | 3 | 1.6857203 | 45.87078 | 369972.838 | 18.32 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.8520738 | 23.18611 | 187008.580 | 99.45 | | ^3B3g | 2 | 1.1641216 | 31.67736 | 255495.148 | 99.45 | | ^3B3g | 3 | 1.6656993 | 45.32598 | 365578.736 | 24.04 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8554980 | 23.27928 | 187760.102 | 98.53 | | ^1Au | 2 | 0.8571518 | 23.32429 | 188123.078 | 98.57 | | ^1Au | 3 | 1.7669152 | 48.08021 | 387793.066 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8247714 | 22.44317 | 181016.391 | 99.59 | | ^3Au | 2 | 0.8592455 | 23.38126 | 188582.585 | 99.55 | | ^3Au | 3 | 1.7531253 | 47.70497 | 384766.526 | 0.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.3617650226 2 ^1Ag -195.2043631461 3 ^1Ag -195.0281631661 1 ^3Ag -195.4767074697 2 ^3Ag -195.4145107216 3 ^3Ag -195.1461564077 1 ^1B3u -195.9498949575 2 ^1B3u -194.9746006162 3 ^1B3u -194.7873523396 1 ^3B3u -195.9829604702 2 ^3B3u -195.0126237047 3 ^3B3u -194.8215335732 1 ^1B2u -195.9498949575 2 ^1B2u -194.9746006162 3 ^1B2u -194.7873523396 1 ^3B2u -195.9829604702 2 ^3B2u -195.0126237047 3 ^3B2u -194.8215335732 1 ^1B1g -195.3748154450 2 ^1B1g -195.3617651072 3 ^1B1g -194.9371392947 1 ^3B1g -195.4145107343 2 ^3B1g -195.3751041482 3 ^3B1g -194.8483308969 1 ^1B1u -195.7893415039 2 ^1B1u -195.7155371548 3 ^1B1u -195.1561877422 1 ^3B1u -195.8641587760 2 ^3B1u -195.8200682117 3 ^3B1u -195.2211925189 1 ^1B2g -195.7829938716 2 ^1B2g -195.4288955677 3 ^1B2g -194.9591191844 1 ^3B2g -195.7927656925 2 ^3B2g -195.4807179236 3 ^3B2g -194.9791401880 1 ^1B3g -195.7829938716 2 ^1B3g -195.4288955677 3 ^1B3g -194.9591191844 1 ^3B3g -195.7927656925 2 ^3B3g -195.4807179236 3 ^3B3g -194.9791401880 1 ^1Au -195.7893415040 2 ^1Au -195.7876876664 3 ^1Au -194.8779242514 1 ^3Au -195.8200681123 2 ^3Au -195.7855939965 3 ^3Au -194.8917141820 Total SCF energy: -196.3025121386 Total RSTAR energy: -196.6448394845 Total CC3 energy: -196.6482037874 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2830652 | 34.91398 | 281600.260 | 98.79 | | ^1Ag | 2 | 1.4374630 | 39.11536 | 315486.648 | 96.21 | | ^1Ag | 3 | 1.5076796 | 41.02605 | 330897.427 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1690088 | 31.81035 | 256567.775 | 99.71 | | ^3Ag | 2 | 1.2305071 | 33.48380 | 270065.092 | 99.61 | | ^3Ag | 3 | 1.5036918 | 40.91753 | 330022.194 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7003388 | 19.05719 | 153706.589 | 97.41 | | ^1B3u | 2 | 1.6723631 | 45.50732 | 367041.282 | 97.08 | | ^1B3u | 3 | 1.7282187 | 47.02722 | 379300.149 | 0.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6675888 | 18.16602 | 146518.815 | 99.25 | | ^3B3u | 2 | 1.6344265 | 44.47501 | 358715.146 | 99.24 | | ^3B3u | 3 | 1.7004492 | 46.27158 | 373205.452 | 2.22 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7003388 | 19.05719 | 153706.589 | 97.41 | | ^1B2u | 2 | 1.6723631 | 45.50732 | 367041.282 | 97.08 | | ^1B2u | 3 | 1.7282187 | 47.02722 | 379300.149 | 0.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6675888 | 18.16602 | 146518.815 | 99.25 | | ^3B2u | 2 | 1.6344265 | 44.47501 | 358715.146 | 99.24 | | ^3B2u | 3 | 1.7004492 | 46.27158 | 373205.452 | 2.22 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2700855 | 34.56078 | 278751.547 | 98.69 | | ^1B1g | 2 | 1.2830625 | 34.91391 | 281599.670 | 98.58 | | ^1B1g | 3 | 1.5076808 | 41.02608 | 330897.693 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2305010 | 33.48364 | 270063.754 | 99.61 | | ^3B1g | 2 | 1.2699805 | 34.55793 | 278728.509 | 99.54 | | ^3B1g | 3 | 1.4573598 | 39.65678 | 319853.497 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8564876 | 23.30621 | 187977.288 | 98.46 | | ^1B1u | 2 | 0.9293989 | 25.29023 | 203979.480 | 98.36 | | ^1B1u | 3 | 1.4956470 | 40.69862 | 328256.562 | 96.62 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7822010 | 21.28477 | 171673.277 | 99.61 | | ^3B1u | 2 | 0.8259479 | 22.47519 | 181274.614 | 99.56 | | ^3B1u | 3 | 1.4300265 | 38.91300 | 313854.539 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.8647335 | 23.53059 | 189787.059 | 97.65 | | ^1B2g | 2 | 1.2172976 | 33.12435 | 267165.935 | 98.05 | | ^1B2g | 3 | 1.5481681 | 42.12780 | 339783.611 | 1.63 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.8553351 | 23.27485 | 187724.344 | 99.39 | | ^3B2g | 2 | 1.1655183 | 31.71537 | 255801.701 | 99.39 | | ^3B2g | 3 | 1.5234353 | 41.45478 | 334355.387 | 1.98 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.8647335 | 23.53059 | 189787.059 | 97.65 | | ^1B3g | 2 | 1.2172976 | 33.12435 | 267165.935 | 98.05 | | ^1B3g | 3 | 1.5481681 | 42.12780 | 339783.611 | 1.63 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.8553351 | 23.27485 | 187724.344 | 99.39 | | ^3B3g | 2 | 1.1655183 | 31.71537 | 255801.701 | 99.39 | | ^3B3g | 3 | 1.5234353 | 41.45478 | 334355.387 | 1.98 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8564867 | 23.30619 | 187977.104 | 98.46 | | ^1Au | 2 | 0.8581803 | 23.35227 | 188348.794 | 98.50 | | ^1Au | 3 | 1.5722010 | 42.78176 | 345058.224 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8259419 | 22.47502 | 181273.289 | 99.56 | | ^3Au | 2 | 0.8604161 | 23.41311 | 188839.508 | 99.52 | | ^3Au | 3 | 1.5779462 | 42.93810 | 346319.151 | 0.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.3651385857 2 ^1Ag -195.2107408360 3 ^1Ag -195.1405241597 1 ^3Ag -195.4791949776 2 ^3Ag -195.4176966753 3 ^3Ag -195.1445120146 1 ^1B3u -195.9478650319 2 ^1B3u -194.9758406382 3 ^1B3u -194.9199851306 1 ^3B3u -195.9806149386 2 ^3B3u -195.0137773050 3 ^3B3u -194.9477546153 1 ^1B2u -195.9478650319 2 ^1B2u -194.9758406382 3 ^1B2u -194.9199851306 1 ^3B2u -195.9806149386 2 ^3B2u -195.0137773050 3 ^3B2u -194.9477546153 1 ^1B1g -195.3781182751 2 ^1B1g -195.3651412710 3 ^1B1g -195.1405229504 1 ^3B1g -195.4177027710 2 ^3B1g -195.3782232433 3 ^3B1g -195.1908440092 1 ^1B1u -195.7917162352 2 ^1B1u -195.7188048846 3 ^1B1u -195.1525568264 1 ^3B1u -195.8660027744 2 ^3B1u -195.8222558656 3 ^3B1u -195.2181772747 1 ^1B2g -195.7834703124 2 ^1B2g -195.4309062081 3 ^1B2g -195.1000357290 1 ^3B2g -195.7928687320 2 ^3B2g -195.4826854704 3 ^3B2g -195.1247685356 1 ^1B3g -195.7834703124 2 ^1B3g -195.4309062081 3 ^1B3g -195.1000357290 1 ^3B3g -195.7928687320 2 ^3B3g -195.4826854704 3 ^3B3g -195.1247685356 1 ^1Au -195.7917170723 2 ^1Au -195.7900235305 3 ^1Au -195.0760028243 1 ^3Au -195.8222619033 2 ^3Au -195.7877876719 3 ^3Au -195.0702576170 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2146.408 380.162 Date and time (Linux) : Wed Oct 9 09:44:12 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 35 minutes 47 seconds Total wall time used in DALTON: 6 minutes 20 seconds Date and time (Linux) : Wed Oct 9 09:44:12 2019 Host name : nazare020.cluster